PubChemLite - Coenzyme q6 (C39H58O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C

InChI

InChI=1S/C39H58O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26H,11-15,17,19,21,23,25,27H2,1-10H3/b29-18+,30-20+,31-22+,32-24+,33-26+

InChIKey

GXNFPEOUKFOTKY-LPHQIWJTSA-N

Compound name

2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

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]+	591.44081	242.3
[M+Na]+	613.42275	254.7
[M-H]-	589.42625	240.0
[M+NH4]+	608.46735	254.2
[M+K]+	629.39669	255.0
[M+H-H2O]+	573.43079	246.3
[M+HCOO]-	635.43173	249.5
[M+CH3COO]-	649.44738	268.8
[M+Na-2H]-	611.40820	232.7
[M]+	590.43298	242.5
[M]-	590.43408	242.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.44081

242.3

[M+Na]+

613.42275

254.7

[M-H]-

589.42625

240.0

[M+NH4]+

608.46735

254.2

[M+K]+

629.39669

255.0

[M+H-H2O]+

573.43079

246.3

[M+HCOO]-

635.43173

249.5

[M+CH3COO]-

649.44738

268.8

[M+Na-2H]-

611.40820

232.7

[M]+

590.43298

242.5

[M]-

590.43408

242.5

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

Coenzyme q6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe