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 326.7
[M+Na]+ 1149.6867 322.3
[M-H]- 1125.6902 325.7
[M+NH4]+ 1144.7313 325.6
[M+K]+ 1165.6607 319.1
[M+H-H2O]+ 1109.6948 315.2
[M+HCOO]- 1171.6957 325.4
[M+CH3COO]- 1185.7114 327.3
[M+Na-2H]- 1147.6722 360.5
[M]+ 1126.6970 330.9
[M]- 1126.6980 330.9
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.