PubChemLite - Alpha-tocotrienol (C29H44O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(CC[C@@](O2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C(=C1O)C)C

InChI

InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1

InChIKey

RZFHLOLGZPDCHJ-XZXLULOTSA-N

Compound name

(2R)-2,5,7,8-tetramethyl-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]+	425.34142	213.4
[M+Na]+	447.32336	223.4
[M+NH4]+	442.36796	220.2
[M+K]+	463.29730	213.6
[M-H]-	423.32686	215.5
[M+Na-2H]-	445.30881	213.9
[M]+	424.33359	215.5
[M]-	424.33469	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.34142

213.4

[M+Na]+

447.32336

223.4

[M+NH4]+

442.36796

220.2

[M+K]+

463.29730

213.6

[M-H]-

423.32686

215.5

[M+Na-2H]-

445.30881

213.9

[M]+

424.33359

215.5

[M]-

424.33469

215.5

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

Alpha-tocotrienol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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