PubChemLite - Mitoquinol cation (C37H46O4P)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C(=C1O)OC)OC)O)CCCCCCCCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C37H45O4P/c1-29-33(35(39)37(41-3)36(40-2)34(29)38)27-19-8-6-4-5-7-9-20-28-42(30-21-13-10-14-22-30,31-23-15-11-16-24-31)32-25-17-12-18-26-32/h10-18,21-26H,4-9,19-20,27-28H2,1-3H3,(H-,38,39)/p+1

InChIKey

SIRZPOBKMRMKDI-UHFFFAOYSA-O

Compound name

10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decyl-triphenylphosphanium

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]+	586.32063	262.2
[M+Na]+	608.30257	262.2
[M-H]-	584.30607	268.9
[M+NH4]+	603.34717	263.0
[M+K]+	624.27651	249.6
[M+H-H2O]+	568.31061	248.7
[M+HCOO]-	630.31155	280.4
[M+CH3COO]-	644.32720	251.0
[M+Na-2H]-	606.28802	257.1
[M]+	585.31280	265.1
[M]-	585.31390	265.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.32063

262.2

[M+Na]+

608.30257

262.2

[M-H]-

584.30607

268.9

[M+NH4]+

603.34717

263.0

[M+K]+

624.27651

249.6

[M+H-H2O]+

568.31061

248.7

[M+HCOO]-

630.31155

280.4

[M+CH3COO]-

644.32720

251.0

[M+Na-2H]-

606.28802

257.1

[M]+

585.31280

265.1

[M]-

585.31390

265.1

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

Mitoquinol cation

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe