PubChemLite - Nervonic ceramide (C42H81NO3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O

InChI

InChI=1S/C42H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,40-41,44-45H,3-16,19-34,36,38-39H2,1-2H3,(H,43,46)/b18-17-,37-35+/t40-,41+/m0/s1

InChIKey

VJSBNBBOSZJDKB-KPEYJIHVSA-N

Compound name

(Z)-N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide

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]+	648.62892	276.4
[M+Na]+	670.61086	280.0
[M+NH4]+	665.65546	275.7
[M+K]+	686.58480	279.0
[M-H]-	646.61436	262.2
[M+Na-2H]-	668.59631	274.2
[M]+	647.62109	272.9
[M]-	647.62219	272.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

648.62892

276.4

[M+Na]+

670.61086

280.0

[M+NH4]+

665.65546

275.7

[M+K]+

686.58480

279.0

[M-H]-

646.61436

262.2

[M+Na-2H]-

668.59631

274.2

[M]+

647.62109

272.9

[M]-

647.62219

272.9

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

Nervonic ceramide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe