Spectrum FU000029 for 3-Man4GlcNAc

Rating: (*)★(*)★(*)★(*)★(*)☆

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/C32H55NO26/c1-7(39)33-13-18(44)24(12(6-38)51-28(13)50)56-30-23(49)25(17(43)11(5-37)53-30)57-31-27(21(47)16(42)9(3-35)54-31)59-32-26(20(46)15(41)10(4-36)55-32)58-29-22(48)19(45)14(40)8(2-34)52-29/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24-,25+,26+,27+,28-,29-,30+,31-,32-/m1/s1
VPXQDSQTNRAFDT-QXSVNXTDSA-N
C32H55NO26
869.30123088
OC(=NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4OC5OC(CO)C(O)C(O)C5O)C2O)C1O)C

Mass Spectral Metadata

NameValue
FU000029
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
869.30123
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
40.949 min
43.10 V
CH3CN/H2O
C41H66N2O27
1018.38529
ABEE (p-Aminobenzoic acid ethyl ester)
positive
1.9661693838302914
0.7260461357141887
1019.3
[M+H]+
146169.72345727452 ppm
148.9907991199999 Da