PubChemLite - 13'-hydroxy-alpha-tocotrienol (C29H44O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H44O3/c1-20(13-9-14-22(3)19-30)11-8-12-21(2)15-10-17-29(7)18-16-26-25(6)27(31)23(4)24(5)28(26)32-29/h11,14-15,30-31H,8-10,12-13,16-19H2,1-7H3/b20-11+,21-15-,22-14-/t29-/m1/s1

InChIKey

OQCXIVSCFNNFEE-QFLITSPGSA-N

Compound name

(2R)-2-[(3Z,7E,11Z)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5,7,8-tetramethyl-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]+	441.33632	216.7
[M+Na]+	463.31826	225.6
[M+NH4]+	458.36286	222.5
[M+K]+	479.29220	216.7
[M-H]-	439.32176	217.8
[M+Na-2H]-	461.30371	216.2
[M]+	440.32849	218.2
[M]-	440.32959	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.33632

216.7

[M+Na]+

463.31826

225.6

[M+NH4]+

458.36286

222.5

[M+K]+

479.29220

216.7

[M-H]-

439.32176

217.8

[M+Na-2H]-

461.30371

216.2

[M]+

440.32849

218.2

[M]-

440.32959

218.2

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

13'-hydroxy-alpha-tocotrienol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe