PubChemLite - 1-o-oleoyl-n-acetylsphingosine (C38H71NO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C38H71NO4/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-38(42)43-34-36(39-35(3)40)37(41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h18-19,30,32,36-37,41H,4-17,20-29,31,33-34H2,1-3H3,(H,39,40)/b19-18-,32-30+/t36-,37+/m0/s1

InChIKey

IBQLHKWKIJLREV-DGQRKESPSA-N

Compound name

[(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (Z)-octadec-9-enoate

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]+	606.54558	265.3
[M+Na]+	628.52752	269.3
[M+NH4]+	623.57212	266.8
[M+K]+	644.50146	268.0
[M-H]-	604.53102	254.6
[M+Na-2H]-	626.51297	265.1
[M]+	605.53775	263.1
[M]-	605.53885	263.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

606.54558

265.3

[M+Na]+

628.52752

269.3

[M+NH4]+

623.57212

266.8

[M+K]+

644.50146

268.0

[M-H]-

604.53102

254.6

[M+Na-2H]-

626.51297

265.1

[M]+

605.53775

263.1

[M]-

605.53885

263.1

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

1-o-oleoyl-n-acetylsphingosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe