PubChemLite - 3-demethylubiquinol-6 (C38H58O4)

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)/CCC=C(C)C

InChI

InChI=1S/C38H58O4/c1-27(2)15-10-16-28(3)17-11-18-29(4)19-12-20-30(5)21-13-22-31(6)23-14-24-32(7)25-26-34-33(8)35(39)37(41)38(42-9)36(34)40/h15,17,19,21,23,25,39-41H,10-14,16,18,20,22,24,26H2,1-9H3/b28-17+,29-19+,30-21+,31-23+,32-25+

InChIKey

ZQXNZNKHQXLVCV-HGJBZHBGSA-N

Compound name

5-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-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]+	579.44081	235.1
[M+Na]+	601.42275	243.7
[M-H]-	577.42625	230.5
[M+NH4]+	596.46735	239.5
[M+K]+	617.39669	244.2
[M+H-H2O]+	561.43079	245.4
[M+HCOO]-	623.43173	236.0
[M+CH3COO]-	637.44738	260.4
[M+Na-2H]-	599.40820	223.1
[M]+	578.43298	231.6
[M]-	578.43408	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.44081

235.1

[M+Na]+

601.42275

243.7

[M-H]-

577.42625

230.5

[M+NH4]+

596.46735

239.5

[M+K]+

617.39669

244.2

[M+H-H2O]+

561.43079

245.4

[M+HCOO]-

623.43173

236.0

[M+CH3COO]-

637.44738

260.4

[M+Na-2H]-

599.40820

223.1

[M]+

578.43298

231.6

[M]-

578.43408

231.6

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

3-demethylubiquinol-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe