PubChemLite - Stearidonyl carnitine (C25H42NO4)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\CC/C=C\CC/C=C\CCC(=O)OC(CC(=O)O)C[N+](C)(C)C

InChI

InChI=1S/C25H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h6-7,9-10,13-14,17-18,23H,5,8,11-12,15-16,19-22H2,1-4H3/p+1/b7-6-,10-9-,14-13-,18-17-

InChIKey

UQCYGYDOQKYSDD-IIWKRHCOSA-O

Compound name

[3-carboxy-2-[(4Z,8Z,12Z,15Z)-octadeca-4,8,12,15-tetraenoyl]oxypropyl]-trimethylazanium

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]+	421.31865	214.2
[M+Na]+	443.30059	224.0
[M-H]-	419.30409	212.0
[M+NH4]+	438.34519	219.1
[M+K]+	459.27453	218.2
[M+H-H2O]+	403.30863	209.5
[M+HCOO]-	465.30957	227.2
[M+CH3COO]-	479.32522	223.0
[M+Na-2H]-	441.28604	205.2
[M]+	420.31082	212.7
[M]-	420.31192	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.31865

214.2

[M+Na]+

443.30059

224.0

[M-H]-

419.30409

212.0

[M+NH4]+

438.34519

219.1

[M+K]+

459.27453

218.2

[M+H-H2O]+

403.30863

209.5

[M+HCOO]-

465.30957

227.2

[M+CH3COO]-

479.32522

223.0

[M+Na-2H]-

441.28604

205.2

[M]+

420.31082

212.7

[M]-

420.31192

212.7

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

Stearidonyl carnitine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe