PubChemLite - Beta-tocopherol (C28H48O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)O

InChI

InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1

InChIKey

WGVKWNUPNGFDFJ-DQCZWYHMSA-N

Compound name

(2R)-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol

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]+	417.37270	212.3
[M+Na]+	439.35464	221.9
[M+NH4]+	434.39924	220.0
[M+K]+	455.32858	212.4
[M-H]-	415.35814	215.2
[M+Na-2H]-	437.34009	213.5
[M]+	416.36487	214.7
[M]-	416.36597	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.37270

212.3

[M+Na]+

439.35464

221.9

[M+NH4]+

434.39924

220.0

[M+K]+

455.32858

212.4

[M-H]-

415.35814

215.2

[M+Na-2H]-

437.34009

213.5

[M]+

416.36487

214.7

[M]-

416.36597

214.7

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

Beta-tocopherol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe