PubChemLite - 3-demethylubiquinone-6 (C38H56O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C(=C(C1=O)O)OC)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/C38H56O4/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/h15,17,19,21,23,25,41H,10-14,16,18,20,22,24,26H2,1-9H3/b28-17+,29-19+,30-21+,31-23+,32-25+

InChIKey

YPBJTTYNKXYYKL-HGJBZHBGSA-N

Compound name

2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione

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]+	577.42513	237.1
[M+Na]+	599.40707	248.5
[M-H]-	575.41057	234.7
[M+NH4]+	594.45167	246.6
[M+K]+	615.38101	248.5
[M+H-H2O]+	559.41511	240.0
[M+HCOO]-	621.41605	243.0
[M+CH3COO]-	635.43170	263.8
[M+Na-2H]-	597.39252	227.1
[M]+	576.41730	235.9
[M]-	576.41840	235.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.42513

237.1

[M+Na]+

599.40707

248.5

[M-H]-

575.41057

234.7

[M+NH4]+

594.45167

246.6

[M+K]+

615.38101

248.5

[M+H-H2O]+

559.41511

240.0

[M+HCOO]-

621.41605

243.0

[M+CH3COO]-

635.43170

263.8

[M+Na-2H]-

597.39252

227.1

[M]+

576.41730

235.9

[M]-

576.41840

235.9

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

3-demethylubiquinone-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe