PubChemLite - 3-demethylubiquinol-10 (C58H90O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C(=C1O)O)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)/CC/C=C(\C)/CCC=C(C)C

InChI

InChI=1S/C58H90O4/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)55(59)57(61)58(62-13)56(54)60/h23,25,27,29,31,33,35,37,39,41,59-61H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+

InChIKey

VLMQNHNMQVLPQI-AVRCVIBKSA-N

Compound name

5-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-3-methoxy-6-methylbenzene-1,2,4-triol

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]+	851.69118	282.5
[M+Na]+	873.67312	292.2
[M-H]-	849.67662	279.8
[M+NH4]+	868.71772	294.2
[M+K]+	889.64706	301.1
[M+H-H2O]+	833.68116	283.7
[M+HCOO]-	895.68210	269.9
[M+CH3COO]-	909.69775	311.8
[M+Na-2H]-	871.65857	268.2
[M]+	850.68335	280.1
[M]-	850.68445	280.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

851.69118

282.5

[M+Na]+

873.67312

292.2

[M-H]-

849.67662

279.8

[M+NH4]+

868.71772

294.2

[M+K]+

889.64706

301.1

[M+H-H2O]+

833.68116

283.7

[M+HCOO]-

895.68210

269.9

[M+CH3COO]-

909.69775

311.8

[M+Na-2H]-

871.65857

268.2

[M]+

850.68335

280.1

[M]-

850.68445

280.1

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

3-demethylubiquinol-10

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe