PubChemLite - 2-hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol (C38H58O3)

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)/CCC=C(C)C

InChI

InChI=1S/C38H58O3/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/h15,17,19,21,23,25,27,39-40H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+

InChIKey

ATQQULXELMEJIX-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-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]+	563.44588	251.1
[M+Na]+	585.42782	243.1
[M-H]-	561.43132	227.5
[M+NH4]+	580.47242	238.5
[M+K]+	601.40176	240.9
[M+H-H2O]+	545.43586	243.2
[M+HCOO]-	607.43680	235.2
[M+CH3COO]-	621.45245	259.2
[M+Na-2H]-	583.41327	234.0
[M]+	562.43805	230.6
[M]-	562.43915	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.44588

251.1

[M+Na]+

585.42782

243.1

[M-H]-

561.43132

227.5

[M+NH4]+

580.47242

238.5

[M+K]+

601.40176

240.9

[M+H-H2O]+

545.43586

243.2

[M+HCOO]-

607.43680

235.2

[M+CH3COO]-

621.45245

259.2

[M+Na-2H]-

583.41327

234.0

[M]+

562.43805

230.6

[M]-

562.43915

230.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe