Spectrum CCMSLIB00005724270 for Concanamycin B

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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
O=C1OC(C(OC)C=CC=C(C)CC(C)C(O)C(C)C(O)C(C=C(C=C1OC)C)C)C(C)C(O)C(C)C2(O)OC(C=CC)C(C)C(OC3OC(C)C(OC(=N)O)C(O)C3)C2
5468506
C45H73NO14
851.503106016
InChI=1S/C45H73NO14/c1-13-15-33-27(6)36(57-37-21-32(47)42(31(10)56-37)59-44(46)52)22-45(53,60-33)30(9)40(50)29(8)41-34(54-11)17-14-16-23(2)18-25(4)38(48)28(7)39(49)26(5)19-24(3)20-35(55-12)43(51)58-41/h13-17,19-20,25-34,36-42,47-50,53H,18,21-22H2,1-12H3,(H2,46,52)/b15-13+,17-14+,23-16-,24-19+,35-20?/t25?,26-,27?,28+,29+,30?,31?,32?,33?,34?,36-,37?,38?,39-,40?,41?,42?,45?/m1/s1
AQXXGIBOZQZSAT-NKPQZJITSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
Orbitrap
851.503
1
f.jingyul/mzXML positive/22_2_scab_M_SAMPLE_WT_MYM_14_B10.mzXML;
MS2
GNPS-LIBRARY
Dawn R.D. Bignell, jingyul, Jingyu Liu
positive
2.727527309289183
0.6017578463328306
874.491
[M+Na]+
2.14526621770022 ppm
-0.001876015999982883 Da