PubChemLite - Ubiquinol-8 (C49H76O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C(=C1O)OC)OC)O)C/C=C(\C)/CC/C=C(\C)/CC/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/C49H76O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34,50-51H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+

InChIKey

LOJUQFSPYHMHEO-SGHXUWJISA-N

Compound name

2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]benzene-1,4-diol

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]+	729.58162	265.6
[M+Na]+	751.56356	275.6
[M-H]-	727.56706	262.1
[M+NH4]+	746.60816	276.0
[M+K]+	767.53750	280.7
[M+H-H2O]+	711.57160	267.5
[M+HCOO]-	773.57254	261.0
[M+CH3COO]-	787.58819	291.5
[M+Na-2H]-	749.54901	252.5
[M]+	728.57379	263.6
[M]-	728.57489	263.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

729.58162

265.6

[M+Na]+

751.56356

275.6

[M-H]-

727.56706

262.1

[M+NH4]+

746.60816

276.0

[M+K]+

767.53750

280.7

[M+H-H2O]+

711.57160

267.5

[M+HCOO]-

773.57254

261.0

[M+CH3COO]-

787.58819

291.5

[M+Na-2H]-

749.54901

252.5

[M]+

728.57379

263.6

[M]-

728.57489

263.6

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

Ubiquinol-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe