PubChemLite - Didesmethyl tocotrienol (C25H36O2)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC[C@@H]1CCC2=C(O1)C=CC(=C2)O)/C)/C)C

InChI

InChI=1S/C25H36O2/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-24-16-14-22-18-23(26)15-17-25(22)27-24/h8,10,12,15,17-18,24,26H,5-7,9,11,13-14,16H2,1-4H3/b20-10+,21-12+/t24-/m1/s1

InChIKey

WSTGHGHPTQPFAP-JMFFIKRNSA-N

Compound name

(2R)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydro-2H-chromen-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]+	369.27883	198.9
[M+Na]+	391.26077	200.4
[M-H]-	367.26427	200.1
[M+NH4]+	386.30537	210.2
[M+K]+	407.23471	195.2
[M+H-H2O]+	351.26881	191.3
[M+HCOO]-	413.26975	210.5
[M+CH3COO]-	427.28540	219.6
[M+Na-2H]-	389.24622	195.0
[M]+	368.27100	198.4
[M]-	368.27210	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.27883

198.9

[M+Na]+

391.26077

200.4

[M-H]-

367.26427

200.1

[M+NH4]+

386.30537

210.2

[M+K]+

407.23471

195.2

[M+H-H2O]+

351.26881

191.3

[M+HCOO]-

413.26975

210.5

[M+CH3COO]-

427.28540

219.6

[M+Na-2H]-

389.24622

195.0

[M]+

368.27100

198.4

[M]-

368.27210

198.4

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

Didesmethyl tocotrienol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe