PubChemLite - 6-methoxy-3-methyl-2-decaprenyl-1,4-benzoquinol (C58H90O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C=C1O)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/C58H90O3/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-55-54(12)56(59)43-57(61-13)58(55)60/h23,25,27,29,31,33,35,37,39,41,43,59-60H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+,53-41+

InChIKey

XCOXSBLQZPFVGK-RGIWONJESA-N

Compound name

3-[(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]-5-methoxy-2-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]+	835.69628	281.1
[M+Na]+	857.67822	292.5
[M-H]-	833.68172	277.8
[M+NH4]+	852.72282	294.2
[M+K]+	873.65216	301.0
[M+H-H2O]+	817.68626	283.5
[M+HCOO]-	879.68720	270.2
[M+CH3COO]-	893.70285	310.7
[M+Na-2H]-	855.66367	267.9
[M]+	834.68845	279.5
[M]-	834.68955	279.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

835.69628

281.1

[M+Na]+

857.67822

292.5

[M-H]-

833.68172

277.8

[M+NH4]+

852.72282

294.2

[M+K]+

873.65216

301.0

[M+H-H2O]+

817.68626

283.5

[M+HCOO]-

879.68720

270.2

[M+CH3COO]-

893.70285

310.7

[M+Na-2H]-

855.66367

267.9

[M]+

834.68845

279.5

[M]-

834.68955

279.5

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

6-methoxy-3-methyl-2-decaprenyl-1,4-benzoquinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe