CID 53481190

Ganglioside gm3 (d18:0/14:0)

Structural Information

Molecular Formula
C55H102N2O21
SMILES
CCCCCCCCCCCCCCC[C@H]([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)NC(=O)CCCCCCCCCCCCC)O
InChI
InChI=1S/C55H102N2O21/c1-4-6-8-10-12-14-16-17-19-20-22-24-26-28-37(62)36(57-42(65)29-27-25-23-21-18-15-13-11-9-7-5-2)34-73-52-47(69)46(68)49(41(33-60)75-52)76-53-48(70)51(45(67)40(32-59)74-53)78-55(54(71)72)30-38(63)43(56-35(3)61)50(77-55)44(66)39(64)31-58/h36-41,43-53,58-60,62-64,66-70H,4-34H2,1-3H3,(H,56,61)(H,57,65)(H,71,72)/t36-,37+,38-,39+,40+,41+,43+,44+,45-,46+,47+,48+,49+,50?,51-,52+,53-,55-/m0/s1
InChIKey
QGGCALSIIQGFOU-GQHXLKGDSA-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-(tetradecanoylamino)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

1126.6975 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1127.7048 332.3
[M+Na]+ 1149.6867 333.4
[M+NH4]+ 1144.7313 334.2
[M+K]+ 1165.6607 331.9
[M-H]- 1125.6902 328.5
[M+Na-2H]- 1147.6722 354.3
[M]+ 1126.6970 333.4
[M]- 1126.6980 333.4
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.