Spectrum FU000130 for Man7GlcNAc-III

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
Natural Product; Oligosaccharide; N-linked glycan; High-mannose type
InChI=1S/C50H85NO41/c1-10(58)51-19-27(66)38(16(7-57)80-43(19)77)88-48-37(76)40(90-50-42(32(71)24(63)15(6-56)85-50)92-47-35(74)30(69)22(61)13(4-54)83-47)26(65)18(87-48)9-79-45-36(75)39(25(64)17(86-45)8-78-44-33(72)28(67)20(59)11(2-52)81-44)89-49-41(31(70)23(62)14(5-55)84-49)91-46-34(73)29(68)21(60)12(3-53)82-46/h11-50,52-57,59-77H,2-9H2,1H3,(H,51,58)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44+,45+,46-,47-,48+,49-,50-/m1/s1
SXGUPPZEIHABJP-KOIHUFHXSA-N
C50H85NO41
1355.4597011399999
OC(=NC1C(O)OC(CO)C(OC2OC(COC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC5OC(CO)C(O)C(O)C5OC6OC(CO)C(O)C(O)C6O)C3O)C(O)C(OC7OC(CO)C(O)C(O)C7OC8OC(CO)C(O)C(O)C8O)C2O)C1O)C

Mass Spectral Metadata

NameValue
FU000130
2016.01.19 (Created 2009.02.18, modified 2011.05.06)
Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
CC BY-SA
1355.4597
2695 HPLC Quadro Micro API, Waters
LC-ESI-QQ
MS2
30.0 V
Centroid
897 L/Hr
399 C
LOW-ENERGY CID
ESI
1 amu/sec (m/z = 20-2040)
100C
Wakosil 5C18-200 2.0 mm X 250 mm (Wako)
40 C
9/91 at 0 min, 11/89 at 60 min.
0.2 ml/min
14.684 min
62.88 V
CH3CN/H2O
C59H96N2O42
1504.54377
ABEE (p-Aminobenzoic acid ethyl ester)
positive
2.525750679359352
0.8431162896819628
1505.3
[M+H]+
98872.20411878043 ppm
148.8323288600002 Da