CID 53481199

Ganglioside gm3 (d18:0/24:0)

Structural Information

Molecular Formula
C65H122N2O21
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([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](CCCCCCCCCCCCCCC)O
InChI
InChI=1S/C65H122N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(75)67-46(47(72)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-83-62-57(79)56(78)59(51(43-70)85-62)86-63-58(80)61(55(77)50(42-69)84-63)88-65(64(81)82)40-48(73)53(66-45(3)71)60(87-65)54(76)49(74)41-68/h46-51,53-63,68-70,72-74,76-80H,4-44H2,1-3H3,(H,66,71)(H,67,75)(H,81,82)/t46-,47+,48-,49+,50+,51+,53+,54+,55-,56+,57+,58+,59+,60?,61-,62+,63-,65-/m0/s1
InChIKey
OQKAQHLYWLTQHR-CFESZDLJSA-N
Compound name
(2S,4S,5R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadecoxy]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

1266.854 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1267.8613 351.3
[M+Na]+ 1289.8432 347.1
[M-H]- 1265.8467 350.6
[M+NH4]+ 1284.8878 350.1
[M+K]+ 1305.8172 342.5
[M+H-H2O]+ 1249.8513 339.1
[M+HCOO]- 1311.8522 349.3
[M+CH3COO]- 1325.8679 350.6
[M+Na-2H]- 1287.8287 385.8
[M]+ 1266.8535 355.2
[M]- 1266.8545 355.2
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.