PubChemLite - Ubiquinol-7 (C44H68O4)

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)/CCC=C(C)C

InChI

InChI=1S/C44H68O4/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/h18,20,22,24,26,28,30,45-46H,12-17,19,21,23,25,27,29,31H2,1-11H3/b33-20+,34-22+,35-24+,36-26+,37-28+,38-30+

InChIKey

PFIUSPPKANBDHQ-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-methylbenzene-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]+	661.51908	253.2
[M+Na]+	683.50102	262.9
[M-H]-	659.50452	249.1
[M+NH4]+	678.54562	261.7
[M+K]+	699.47496	265.9
[M+H-H2O]+	643.50906	254.9
[M+HCOO]-	705.51000	252.0
[M+CH3COO]-	719.52565	278.6
[M+Na-2H]-	681.48647	240.7
[M]+	660.51125	251.0
[M]-	660.51235	251.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

661.51908

253.2

[M+Na]+

683.50102

262.9

[M-H]-

659.50452

249.1

[M+NH4]+

678.54562

261.7

[M+K]+

699.47496

265.9

[M+H-H2O]+

643.50906

254.9

[M+HCOO]-

705.51000

252.0

[M+CH3COO]-

719.52565

278.6

[M+Na-2H]-

681.48647

240.7

[M]+

660.51125

251.0

[M]-

660.51235

251.0

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

Ubiquinol-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe