PubChemLite - 5-demethoxyubiquinol (C38H60O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=CC1O)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/C38H60O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(39)27-37(41-9)38(35)40/h15,17,19,21,23,25,27,36,38-40H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+

InChIKey

VFOCBGJJNKIBIS-NSUIJKAQSA-N

Compound name

3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-methoxy-2-methylcyclohexa-2,5-diene-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]+	565.46148	251.8
[M+Na]+	587.44342	246.1
[M-H]-	563.44692	230.8
[M+NH4]+	582.48802	241.7
[M+K]+	603.41736	240.9
[M+H-H2O]+	547.45146	244.1
[M+HCOO]-	609.45240	238.6
[M+CH3COO]-	623.46805	259.7
[M+Na-2H]-	585.42887	233.9
[M]+	564.45365	233.7
[M]-	564.45475	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.46148

251.8

[M+Na]+

587.44342

246.1

[M-H]-

563.44692

230.8

[M+NH4]+

582.48802

241.7

[M+K]+

603.41736

240.9

[M+H-H2O]+

547.45146

244.1

[M+HCOO]-

609.45240

238.6

[M+CH3COO]-

623.46805

259.7

[M+Na-2H]-

585.42887

233.9

[M]+

564.45365

233.7

[M]-

564.45475

233.7

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

5-demethoxyubiquinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe