PubChemLite - C22 ceramide (C40H79NO3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O

InChI

InChI=1S/C40H79NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h33,35,38-39,42-43H,3-32,34,36-37H2,1-2H3,(H,41,44)/b35-33+/t38-,39+/m0/s1

InChIKey

KEPQASGDXIEOIL-GLQCRSEXSA-N

Compound name

N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]docosanamide

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]+	622.61328	272.3
[M+Na]+	644.59522	275.6
[M+NH4]+	639.63982	271.7
[M+K]+	660.56916	274.3
[M-H]-	620.59872	258.0
[M+Na-2H]-	642.58067	270.3
[M]+	621.60545	268.7
[M]-	621.60655	268.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

622.61328

272.3

[M+Na]+

644.59522

275.6

[M+NH4]+

639.63982

271.7

[M+K]+

660.56916

274.3

[M-H]-

620.59872

258.0

[M+Na-2H]-

642.58067

270.3

[M]+

621.60545

268.7

[M]-

621.60655

268.7

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

C22 ceramide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe