Spectrum LipidBlast045209 for GM3 d33:0

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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
GM3
C56H104N2O21
1140.713158348
O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCC)OC3CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1
InChI=1S/C56H104N2O21/c1-4-6-8-10-12-14-16-17-18-19-20-22-24-26-28-30-43(66)58-37(38(63)29-27-25-23-21-15-13-11-9-7-5-2)35-74-53-48(70)47(69)50(42(34-61)76-53)77-54-49(71)52(46(68)41(33-60)75-54)79-56(55(72)73)31-39(64)44(57-36(3)62)51(78-56)45(67)40(65)32-59/h37-42,44-54,59-61,63-65,67-71H,4-35H2,1-3H3,(H,57,62)(H,58,66)(H,72,73)
HLZJOWUACGXXGC-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
1.02 min
45 V
15 V
in-silico QTOF
SCIEX 5600
MS2
positive
Tobias Kind, Hiroshi Tsugawa
2.209614692673162
0.9214808994116399
1158.74683
[M+NH4]+
4.235910617200488 ppm
-0.004908347999844409 Da