N-(11z)-icosenoylsphinganine (C38H75NO3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C38H75NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,36-37,40-41H,3-16,19-35H2,1-2H3,(H,39,42)/b18-17-/t36-,37+/m0/s1

InChIKey

PULBITQLTXYVQX-FMECKOKGSA-N

Compound name

(Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]icos-11-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]+	594.581976	266.5
[M+Na]+	616.563918	271.6
[M-H]-	592.567424	252.0
[M+NH4]+	611.608523	263.5
[M+K]+	632.537858	273.2
[M+H-H2O]+	576.571960	263.6
[M+HCOO]-	638.572901	263.5
[M+CH3COO]-	652.588551	266.0
[M+Na-2H]-	614.549366	248.2
[M]+	593.57415142	261.8
[M]-	593.57524858	261.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

594.581976

266.5

[M+Na]+

616.563918

271.6

[M-H]-

592.567424

252.0

[M+NH4]+

611.608523

263.5

[M+K]+

632.537858

273.2

[M+H-H2O]+

576.571960

263.6

[M+HCOO]-

638.572901

263.5

[M+CH3COO]-

652.588551

266.0

[M+Na-2H]-

614.549366

248.2

[M]+

593.57415142

261.8

[M]-

593.57524858

261.8

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

N-(11z)-icosenoylsphinganine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe