CID 53481207

Ganglioside gm3 (d18:1/23:0)

Structural Information

Molecular Formula
C64H118N2O21
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(=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](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C64H118N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-26-28-30-32-34-36-38-51(74)66-45(46(71)37-35-33-31-29-27-25-17-15-13-11-9-7-5-2)43-82-61-56(78)55(77)58(50(42-69)84-61)85-62-57(79)60(54(76)49(41-68)83-62)87-64(63(80)81)39-47(72)52(65-44(3)70)59(86-64)53(75)48(73)40-67/h35,37,45-50,52-62,67-69,71-73,75-79H,4-34,36,38-43H2,1-3H3,(H,65,70)(H,66,74)(H,80,81)/b37-35+/t45-,46+,47-,48+,49+,50+,52+,53+,54-,55+,56+,57+,58+,59?,60-,61+,62-,64-/m0/s1
InChIKey
NVMUTWNBCCAIGX-CTLLNQFWSA-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-[(E,2S,3R)-3-hydroxy-2-(tricosanoylamino)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

1250.8228 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1251.8301 357.6
[M+Na]+ 1273.8120 358.7
[M+NH4]+ 1268.8566 359.6
[M+K]+ 1289.7860 355.7
[M-H]- 1249.8155 354.2
[M+Na-2H]- 1271.7975 379.1
[M]+ 1250.8223 359.1
[M]- 1250.8233 359.1
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.