PubChemLite - Coenzyme q8 (C49H74O4)

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)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C

InChI

InChI=1S/C49H74O4/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/h20,22,24,26,28,30,32,34H,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

ICFIZJQGJAJRSU-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]cyclohexa-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]+	727.56598	269.3
[M+Na]+	749.54792	282.2
[M-H]-	725.55142	268.1
[M+NH4]+	744.59252	284.9
[M+K]+	765.52186	286.7
[M+H-H2O]+	709.55596	273.6
[M+HCOO]-	771.55690	269.6
[M+CH3COO]-	785.57255	294.8
[M+Na-2H]-	747.53337	258.1
[M]+	726.55815	269.6
[M]-	726.55925	269.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

727.56598

269.3

[M+Na]+

749.54792

282.2

[M-H]-

725.55142

268.1

[M+NH4]+

744.59252

284.9

[M+K]+

765.52186

286.7

[M+H-H2O]+

709.55596

273.6

[M+HCOO]-

771.55690

269.6

[M+CH3COO]-

785.57255

294.8

[M+Na-2H]-

747.53337

258.1

[M]+

726.55815

269.6

[M]-

726.55925

269.6

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

Coenzyme q8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe