PubChemLite - Cervonyl carnitine (C29H46NO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,27H,5,8,11,14,17,20,23-26H2,1-4H3/p+1/b7-6+,10-9+,13-12+,16-15+,19-18+,22-21+

InChIKey

WLLMYDQRCSWAST-BUHCESQUSA-O

Compound name

[3-carboxy-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]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]+	473.34996	224.5
[M+Na]+	495.33190	234.7
[M-H]-	471.33540	222.4
[M+NH4]+	490.37650	229.9
[M+K]+	511.30584	229.7
[M+H-H2O]+	455.33994	219.3
[M+HCOO]-	517.34088	237.5
[M+CH3COO]-	531.35653	231.6
[M+Na-2H]-	493.31735	214.6
[M]+	472.34213	222.1
[M]-	472.34323	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.34996

224.5

[M+Na]+

495.33190

234.7

[M-H]-

471.33540

222.4

[M+NH4]+

490.37650

229.9

[M+K]+

511.30584

229.7

[M+H-H2O]+

455.33994

219.3

[M+HCOO]-

517.34088

237.5

[M+CH3COO]-

531.35653

231.6

[M+Na-2H]-

493.31735

214.6

[M]+

472.34213

222.1

[M]-

472.34323

222.1

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

Cervonyl carnitine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe