CID 20057293

Ganglioside gm3 (d18:1/25:0)

Structural Information

Molecular Formula
C66H122N2O21
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1C([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H](C(O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C66H122N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-53(76)68-47(48(73)39-37-35-33-31-29-27-17-15-13-11-9-7-5-2)45-84-63-58(80)57(79)60(52(44-71)86-63)87-64-59(81)62(56(78)51(43-70)85-64)89-66(65(82)83)41-49(74)54(67-46(3)72)61(88-66)55(77)50(75)42-69/h37,39,47-52,54-64,69-71,73-75,77-81H,4-36,38,40-45H2,1-3H3,(H,67,72)(H,68,76)(H,82,83)/b39-37+/t47-,48+,49-,50+,51+,52+,54+,55+,56-,57+,58?,59+,60+,61?,62-,63+,64-,66-/m0/s1
InChIKey
ASEFIJLVWPPUEV-IKCSAGMFSA-N
Compound name
(2S,4S,5R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(pentacosanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1278.854 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1279.8613 352.2
[M+Na]+ 1301.8432 347.9
[M-H]- 1277.8467 351.6
[M+NH4]+ 1296.8878 351.0
[M+K]+ 1317.8172 343.2
[M+H-H2O]+ 1261.8513 339.9
[M+HCOO]- 1323.8522 350.2
[M+CH3COO]- 1337.8679 351.4
[M+Na-2H]- 1299.8287 386.7
[M]+ 1278.8535 356.0
[M]- 1278.8545 356.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.