PubChemLite - N-arachidonoylsphinganine (C38H69NO3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C38H69NO3/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/h11,13,17-18,20,22,26,28,36-37,40-41H,3-10,12,14-16,19,21,23-25,27,29-35H2,1-2H3,(H,39,42)/b13-11-,18-17-,22-20-,28-26-/t36-,37+/m0/s1

InChIKey

NXKPWQUXGKASPM-AJIQFNDCSA-N

Compound name

(5Z,8Z,11Z,14Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-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]+	588.53508	258.6
[M+Na]+	610.51702	263.5
[M+NH4]+	605.56162	257.9
[M+K]+	626.49096	261.5
[M-H]-	586.52052	247.2
[M+Na-2H]-	608.50247	258.5
[M]+	587.52725	256.0
[M]-	587.52835	256.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.53508

258.6

[M+Na]+

610.51702

263.5

[M+NH4]+

605.56162

257.9

[M+K]+

626.49096

261.5

[M-H]-

586.52052

247.2

[M+Na-2H]-

608.50247

258.5

[M]+

587.52725

256.0

[M]-

587.52835

256.0

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

N-arachidonoylsphinganine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe