PubChemLite - Coenzyme q7 (C44H66O4)

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)/CCC=C(C)C

InChI

InChI=1S/C44H66O4/c1-32(2)18-12-19-33(3)20-13-21-34(4)22-14-23-35(5)24-15-25-36(6)26-16-27-37(7)28-17-29-38(8)30-31-40-39(9)41(45)43(47-10)44(48-11)42(40)46/h18,20,22,24,26,28,30H,12-17,19,21,23,25,27,29,31H2,1-11H3/b33-20+,34-22+,35-24+,36-26+,37-28+,38-30+

InChIKey

DBESHHFMIFSNRV-RJYQSXAYSA-N

Compound name

2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-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]+	659.50338	271.9
[M+Na]+	681.48532	273.5
[M+NH4]+	676.52992	273.4
[M+K]+	697.45926	272.8
[M-H]-	657.48882	265.1
[M+Na-2H]-	679.47077	272.0
[M]+	658.49555	270.5
[M]-	658.49665	270.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

659.50338

271.9

[M+Na]+

681.48532

273.5

[M+NH4]+

676.52992

273.4

[M+K]+

697.45926

272.8

[M-H]-

657.48882

265.1

[M+Na-2H]-

679.47077

272.0

[M]+

658.49555

270.5

[M]-

658.49665

270.5

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

Coenzyme q7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe