PubChemLite - N-arachidonoylphytosphingosine (C38H69NO4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O)O

InChI

InChI=1S/C38H69NO4/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/h11,13,17-18,20-21,25,27,35-36,38,40-41,43H,3-10,12,14-16,19,22-24,26,28-34H2,1-2H3,(H,39,42)/b13-11-,18-17-,21-20-,27-25-/t35-,36+,38-/m0/s1

InChIKey

MYFWOINCQDEQRM-RGSGCEEESA-N

Compound name

(5Z,8Z,11Z,14Z)-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]icosa-5,8,11,14-tetraenamide

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]+	604.52992	258.3
[M+Na]+	626.51186	264.2
[M-H]-	602.51536	248.1
[M+NH4]+	621.55646	256.3
[M+K]+	642.48580	265.0
[M+H-H2O]+	586.51990	255.2
[M+HCOO]-	648.52084	253.9
[M+CH3COO]-	662.53649	262.5
[M+Na-2H]-	624.49731	241.4
[M]+	603.52209	251.9
[M]-	603.52319	251.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.52992

258.3

[M+Na]+

626.51186

264.2

[M-H]-

602.51536

248.1

[M+NH4]+

621.55646

256.3

[M+K]+

642.48580

265.0

[M+H-H2O]+

586.51990

255.2

[M+HCOO]-

648.52084

253.9

[M+CH3COO]-

662.53649

262.5

[M+Na-2H]-

624.49731

241.4

[M]+

603.52209

251.9

[M]-

603.52319

251.9

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

N-arachidonoylphytosphingosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe