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]+	582.545576	259.5
[M+Na]+	604.527518	263.9
[M-H]-	580.531024	247.5
[M+NH4]+	599.572123	256.6
[M+K]+	620.501458	265.2
[M+H-H2O]+	564.535560	256.4
[M+HCOO]-	626.536501	253.2
[M+CH3COO]-	640.552151	260.6
[M+Na-2H]-	602.512966	241.7
[M]+	581.53775142	253.7
[M]-	581.53884858	253.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.545576

259.5

[M+Na]+

604.527518

263.9

[M-H]-

580.531024

247.5

[M+NH4]+

599.572123

256.6

[M+K]+

620.501458

265.2

[M+H-H2O]+

564.535560

256.4

[M+HCOO]-

626.536501

253.2

[M+CH3COO]-

640.552151

260.6

[M+Na-2H]-

602.512966

241.7

[M]+

581.53775142

253.7

[M]-

581.53884858

253.7

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