PubChemLite - Tocophersolan (C35H58O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)CCC(=O)OCCO)C

InChI

InChI=1S/C35H58O6/c1-24(2)12-9-13-25(3)14-10-15-26(4)16-11-20-35(8)21-19-30-29(7)33(27(5)28(6)34(30)41-35)40-32(38)18-17-31(37)39-23-22-36/h24-26,36H,9-23H2,1-8H3

InChIKey

AOBORMOPSGHCAX-UHFFFAOYSA-N

Compound name

1-O-(2-hydroxyethyl) 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate

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]+	575.43062	248.1
[M+Na]+	597.41256	253.8
[M+NH4]+	592.45716	252.9
[M+K]+	613.38650	246.9
[M-H]-	573.41606	247.5
[M+Na-2H]-	595.39801	245.0
[M]+	574.42279	248.5
[M]-	574.42389	248.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.43062

248.1

[M+Na]+

597.41256

253.8

[M+NH4]+

592.45716

252.9

[M+K]+

613.38650

246.9

[M-H]-

573.41606

247.5

[M+Na-2H]-

595.39801

245.0

[M]+

574.42279

248.5

[M]-

574.42389

248.5

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

Tocophersolan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe