PubChemLite - Beta-tocotrienol (C28H42O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C2=C1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C)O

InChI

InChI=1S/C28H42O2/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/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1

InChIKey

FGYKUFVNYVMTAM-WAZJVIJMSA-N

Compound name

(2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-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]+	411.32576	208.7
[M+Na]+	433.30770	211.8
[M-H]-	409.31120	210.5
[M+NH4]+	428.35230	221.0
[M+K]+	449.28164	206.5
[M+H-H2O]+	393.31574	202.1
[M+HCOO]-	455.31668	219.2
[M+CH3COO]-	469.33233	230.5
[M+Na-2H]-	431.29315	203.4
[M]+	410.31793	210.4
[M]-	410.31903	210.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.32576

208.7

[M+Na]+

433.30770

211.8

[M-H]-

409.31120

210.5

[M+NH4]+

428.35230

221.0

[M+K]+

449.28164

206.5

[M+H-H2O]+

393.31574

202.1

[M+HCOO]-

455.31668

219.2

[M+CH3COO]-

469.33233

230.5

[M+Na-2H]-

431.29315

203.4

[M]+

410.31793

210.4

[M]-

410.31903

210.4

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

Beta-tocotrienol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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