PubChemLite - Galactosyl ceramide (C43H83NO8)

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](/C=C/CCCCCCCCCCCCCC)O

InChI

InChI=1S/C43H83NO8/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/h30,32,36-38,40-43,45-46,48-50H,3-29,31,33-35H2,1-2H3,(H,44,47)/b32-30+/t36-,37+,38+,40-,41-,42+,43+/m0/s1

InChIKey

DDOVBCWVTOHGCU-QMXMISKISA-N

Compound name

N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-4-en-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]+	742.61918	286.5
[M+Na]+	764.60112	287.9
[M-H]-	740.60462	276.5
[M+NH4]+	759.64572	282.2
[M+K]+	780.57506	290.1
[M+H-H2O]+	724.60916	283.4
[M+HCOO]-	786.61010	286.9
[M+CH3COO]-	800.62575	285.9
[M+Na-2H]-	762.58657	263.8
[M]+	741.61135	279.8
[M]-	741.61245	279.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

742.61918

286.5

[M+Na]+

764.60112

287.9

[M-H]-

740.60462

276.5

[M+NH4]+

759.64572

282.2

[M+K]+

780.57506

290.1

[M+H-H2O]+

724.60916

283.4

[M+HCOO]-

786.61010

286.9

[M+CH3COO]-

800.62575

285.9

[M+Na-2H]-

762.58657

263.8

[M]+

741.61135

279.8

[M]-

741.61245

279.8

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

Galactosyl ceramide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe