PubChemLite - N-glycoloylganglioside gm2 (C43H85NO8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@H](CCCCCCCCCCCCCCCC)O

InChI

InChI=1S/C43H85NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(47)44-36(35-51-43-42(50)41(49)40(48)38(34-45)52-43)37(46)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-38,40-43,45-46,48-50H,3-35H2,1-2H3,(H,44,47)/t36-,37-,38+,40+,41-,42+,43+/m0/s1

InChIKey

SYMIJCRAJBNLEL-YPQBUIQASA-N

Compound name

N-[(2S,3S)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]octadecanamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	744.63478	289.4
[M+Na]+	766.61672	290.2
[M-H]-	742.62022	278.6
[M+NH4]+	761.66132	284.8
[M+K]+	782.59066	292.9
[M+H-H2O]+	726.62476	286.3
[M+HCOO]-	788.62570	288.9
[M+CH3COO]-	802.64135	286.8
[M+Na-2H]-	764.60217	266.2
[M]+	743.62695	282.9
[M]-	743.62805	282.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

744.63478

289.4

[M+Na]+

766.61672

290.2

[M-H]-

742.62022

278.6

[M+NH4]+

761.66132

284.8

[M+K]+

782.59066

292.9

[M+H-H2O]+

726.62476

286.3

[M+HCOO]-

788.62570

288.9

[M+CH3COO]-

802.64135

286.8

[M+Na-2H]-

764.60217

266.2

[M]+

743.62695

282.9

[M]-

743.62805

282.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

N-glycoloylganglioside gm2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe