PubChemLite - 13'-hydroxy-gamma-tocotrienol (C28H42O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C2CC[C@](OC2=C1C)(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CO)O

InChI

InChI=1S/C28H42O3/c1-20(12-8-13-22(3)19-29)10-7-11-21(2)14-9-16-28(6)17-15-25-18-26(30)23(4)24(5)27(25)31-28/h10,13-14,18,29-30H,7-9,11-12,15-17,19H2,1-6H3/b20-10+,21-14+,22-13+/t28-/m0/s1

InChIKey

BUWYMGRHXZROTQ-XYSSNJNPSA-N

Compound name

(2S)-2-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,7,8-trimethyl-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]+	427.32068	212.7
[M+Na]+	449.30262	215.3
[M-H]-	425.30612	213.0
[M+NH4]+	444.34722	223.6
[M+K]+	465.27656	209.8
[M+H-H2O]+	409.31066	206.2
[M+HCOO]-	471.31160	221.9
[M+CH3COO]-	485.32725	230.3
[M+Na-2H]-	447.28807	207.1
[M]+	426.31285	214.1
[M]-	426.31395	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.32068

212.7

[M+Na]+

449.30262

215.3

[M-H]-

425.30612

213.0

[M+NH4]+

444.34722

223.6

[M+K]+

465.27656

209.8

[M+H-H2O]+

409.31066

206.2

[M+HCOO]-

471.31160

221.9

[M+CH3COO]-

485.32725

230.3

[M+Na-2H]-

447.28807

207.1

[M]+

426.31285

214.1

[M]-

426.31395

214.1

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

13'-hydroxy-gamma-tocotrienol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe