PubChemLite - 3-methyl-6-methoxy-2-octaprenyl-1,4-benzoquinone (C48H72O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C(=CC1=O)OC)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)/CCC=C(C)C

InChI

InChI=1S/C48H72O3/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-45-44(10)46(49)35-47(51-11)48(45)50/h19,21,23,25,27,29,31,33,35H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23+,39-25+,40-27+,41-29+,42-31+,43-33+

InChIKey

FLYBTLROCQBHMR-KFSSTAEESA-N

Compound name

5-methoxy-2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]cyclohexa-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]+	697.55544	279.1
[M+Na]+	719.53738	281.4
[M+NH4]+	714.58198	281.0
[M+K]+	735.51132	281.1
[M-H]-	695.54088	272.4
[M+Na-2H]-	717.52283	278.8
[M]+	696.54761	277.9
[M]-	696.54871	277.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

697.55544

279.1

[M+Na]+

719.53738

281.4

[M+NH4]+

714.58198

281.0

[M+K]+

735.51132

281.1

[M-H]-

695.54088

272.4

[M+Na-2H]-

717.52283

278.8

[M]+

696.54761

277.9

[M]-

696.54871

277.9

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

3-methyl-6-methoxy-2-octaprenyl-1,4-benzoquinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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