CID 53481198

Ganglioside gm3 (d18:0/23:0)

Structural Information

Molecular Formula
C64H120N2O21
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](CCCCCCCCCCCCCCC)O
InChI
InChI=1S/C64H120N2O21/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/h45-50,52-62,67-69,71-73,75-79H,4-43H2,1-3H3,(H,65,70)(H,66,74)(H,80,81)/t45-,46+,47-,48+,49+,50+,52+,53+,54-,55+,56+,57+,58+,59?,60-,61+,62-,64-/m0/s1
InChIKey
VNJFOHLFORWZAK-HXLLUTKWSA-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-(tricosanoylamino)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

1252.8384 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1253.8457 359.3
[M+Na]+ 1275.8276 360.4
[M+NH4]+ 1270.8722 361.2
[M+K]+ 1291.8016 357.3
[M-H]- 1251.8311 355.8
[M+Na-2H]- 1273.8131 380.5
[M]+ 1252.8379 360.7
[M]- 1252.8389 360.7
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.