CID 53481197

Ganglioside gm3 (d18:0/22:1(13z))

Structural Information

Molecular Formula
C63H116N2O21
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)CCCCCCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C63H116N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-50(73)65-44(45(70)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)42-81-60-55(77)54(76)57(49(41-68)83-60)84-61-56(78)59(53(75)48(40-67)82-61)86-63(62(79)80)38-46(71)51(64-43(3)69)58(85-63)52(74)47(72)39-66/h18-19,44-49,51-61,66-68,70-72,74-78H,4-17,20-42H2,1-3H3,(H,64,69)(H,65,73)(H,79,80)/b19-18-/t44-,45+,46-,47+,48+,49+,51+,52+,53-,54+,55+,56+,57+,58?,59-,60+,61-,63-/m0/s1
InChIKey
GCOCNRSRHMEIET-HILFQRFJSA-N
Compound name
(2S,4S,5R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3R)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyoctadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)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

1236.807 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1237.8143 345.0
[M+Na]+ 1259.7962 340.6
[M-H]- 1235.7997 344.3
[M+NH4]+ 1254.8408 343.8
[M+K]+ 1275.7702 336.3
[M+H-H2O]+ 1219.8043 332.9
[M+HCOO]- 1281.8052 343.2
[M+CH3COO]- 1295.8209 344.6
[M+Na-2H]- 1257.7817 379.3
[M]+ 1236.8065 348.9
[M]- 1236.8075 348.9
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.