PubChemLite - Mitoquinone (C37H44O4P)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C(=C(C1=O)OC)OC)CCCCCCCCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C37H44O4P/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/q+1

InChIKey

OIIMUKXVVLRCAF-UHFFFAOYSA-N

Compound name

10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)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]+	584.30498	261.0
[M+Na]+	606.28692	261.7
[M-H]-	582.29042	270.1
[M+NH4]+	601.33152	263.1
[M+K]+	622.26086	249.5
[M+H-H2O]+	566.29496	247.0
[M+HCOO]-	628.29590	281.3
[M+CH3COO]-	642.31155	254.4
[M+Na-2H]-	604.27237	255.8
[M]+	583.29715	264.8
[M]-	583.29825	264.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.30498

261.0

[M+Na]+

606.28692

261.7

[M-H]-

582.29042

270.1

[M+NH4]+

601.33152

263.1

[M+K]+

622.26086

249.5

[M+H-H2O]+

566.29496

247.0

[M+HCOO]-

628.29590

281.3

[M+CH3COO]-

642.31155

254.4

[M+Na-2H]-

604.27237

255.8

[M]+

583.29715

264.8

[M]-

583.29825

264.8

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

Mitoquinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe