PubChemLite - Ceramide np (C36H71NO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H71NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,33-34,36,38-39,41H,3-16,19-32H2,1-2H3,(H,37,40)/b18-17-/t33-,34+,36-/m0/s1

InChIKey

ATGQXSBKTQANOH-UWVGARPKSA-N

Compound name

(Z)-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]octadec-9-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]+	582.54558	260.7
[M+Na]+	604.52752	264.2
[M+NH4]+	599.57212	260.9
[M+K]+	620.50146	262.4
[M-H]-	580.53102	249.7
[M+Na-2H]-	602.51297	260.3
[M]+	581.53775	257.9
[M]-	581.53885	257.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.54558

260.7

[M+Na]+

604.52752

264.2

[M+NH4]+

599.57212

260.9

[M+K]+

620.50146

262.4

[M-H]-

580.53102

249.7

[M+Na-2H]-

602.51297

260.3

[M]+

581.53775

257.9

[M]-

581.53885

257.9

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

Ceramide np

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe