Tocofenoxate (C37H55ClO4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)COC3=CC=C(C=C3)Cl)C

InChI

InChI=1S/C37H55ClO4/c1-25(2)12-9-13-26(3)14-10-15-27(4)16-11-22-37(8)23-21-33-30(7)35(28(5)29(6)36(33)42-37)41-34(39)24-40-32-19-17-31(38)18-20-32/h17-20,25-27H,9-16,21-24H2,1-8H3

InChIKey

BSKVVWMQRIUXTP-UHFFFAOYSA-N

Compound name

[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-(4-chlorophenoxy)acetate

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]+	599.386176	255.9
[M+Na]+	621.368118	257.7
[M-H]-	597.371624	261.2
[M+NH4]+	616.412723	261.6
[M+K]+	637.342058	253.1
[M+H-H2O]+	581.376160	246.8
[M+HCOO]-	643.377101	260.5
[M+CH3COO]-	657.392751	267.6
[M+Na-2H]-	619.353566	246.1
[M]+	598.37835142	266.8
[M]-	598.37944858	266.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.386176

255.9

[M+Na]+

621.368118

257.7

[M-H]-

597.371624

261.2

[M+NH4]+

616.412723

261.6

[M+K]+

637.342058

253.1

[M+H-H2O]+

581.376160

246.8

[M+HCOO]-

643.377101

260.5

[M+CH3COO]-

657.392751

267.6

[M+Na-2H]-

619.353566

246.1

[M]+

598.37835142

266.8

[M]-

598.37944858

266.8

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

Tocofenoxate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe