PubChemLite - N-(11z)-icosenoylphytosphingosine (C38H75NO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C38H75NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37(42)39-35(34-40)38(43)36(41)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h17-18,35-36,38,40-41,43H,3-16,19-34H2,1-2H3,(H,39,42)/b18-17-/t35-,36+,38-/m0/s1

InChIKey

UEUNBXJMEZPARB-AFKJKPLPSA-N

Compound name

(Z)-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-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]+	610.57688	267.2
[M+Na]+	632.55882	270.5
[M+NH4]+	627.60342	267.3
[M+K]+	648.53276	269.1
[M-H]-	608.56232	255.5
[M+Na-2H]-	630.54427	266.2
[M]+	609.56905	264.3
[M]-	609.57015	264.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

610.57688

267.2

[M+Na]+

632.55882

270.5

[M+NH4]+

627.60342

267.3

[M+K]+

648.53276

269.1

[M-H]-

608.56232

255.5

[M+Na-2H]-

630.54427

266.2

[M]+

609.56905

264.3

[M]-

609.57015

264.3

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

N-(11z)-icosenoylphytosphingosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe