PubChemLite - Coenzyme q9 (C54H82O4)

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

InChI

InChI=1S/C54H82O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24+,42-26+,43-28+,44-30+,45-32+,46-34+,47-36+,48-38+

InChIKey

UUGXJSBPSRROMU-WJNLUYJISA-N

Compound name

2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]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]+	795.62862	281.6
[M+Na]+	817.61056	294.7
[M-H]-	793.61406	280.9
[M+NH4]+	812.65516	299.0
[M+K]+	833.58450	301.3
[M+H-H2O]+	777.61860	286.1
[M+HCOO]-	839.61954	278.5
[M+CH3COO]-	853.63519	307.3
[M+Na-2H]-	815.59601	269.8
[M]+	794.62079	282.3
[M]-	794.62189	282.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

795.62862

281.6

[M+Na]+

817.61056

294.7

[M-H]-

793.61406

280.9

[M+NH4]+

812.65516

299.0

[M+K]+

833.58450

301.3

[M+H-H2O]+

777.61860

286.1

[M+HCOO]-

839.61954

278.5

[M+CH3COO]-

853.63519

307.3

[M+Na-2H]-

815.59601

269.8

[M]+

794.62079

282.3

[M]-

794.62189

282.3

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

Coenzyme q9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe