PubChemLite - Ubiquinol-9 (C54H84O4)

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

InChI

InChI=1S/C54H84O4/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/h22,24,26,28,30,32,34,36,38,55-56H,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

NPCOQXAVBJJZBQ-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]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]+	797.64424	277.2
[M+Na]+	819.62618	287.5
[M-H]-	795.62968	274.2
[M+NH4]+	814.67078	289.4
[M+K]+	835.60012	294.7
[M+H-H2O]+	779.63422	279.4
[M+HCOO]-	841.63516	269.3
[M+CH3COO]-	855.65081	304.0
[M+Na-2H]-	817.61163	263.6
[M]+	796.63641	275.7
[M]-	796.63751	275.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

797.64424

277.2

[M+Na]+

819.62618

287.5

[M-H]-

795.62968

274.2

[M+NH4]+

814.67078

289.4

[M+K]+

835.60012

294.7

[M+H-H2O]+

779.63422

279.4

[M+HCOO]-

841.63516

269.3

[M+CH3COO]-

855.65081

304.0

[M+Na-2H]-

817.61163

263.6

[M]+

796.63641

275.7

[M]-

796.63751

275.7

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

Ubiquinol-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe