Alpha-tocopherol acetate (C31H52O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OC(=O)C)C

InChI

InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1

InChIKey

ZAKOWWREFLAJOT-CEFNRUSXSA-N

Compound name

[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate

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]+	473.398906	226.3
[M+Na]+	495.380848	228.3
[M-H]-	471.384354	229.0
[M+NH4]+	490.425453	236.8
[M+K]+	511.354788	225.7
[M+H-H2O]+	455.388890	219.0
[M+HCOO]-	517.389831	236.0
[M+CH3COO]-	531.405481	248.4
[M+Na-2H]-	493.366296	218.3
[M]+	472.39108142	233.7
[M]-	472.39217858	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.398906

226.3

[M+Na]+

495.380848

228.3

[M-H]-

471.384354

229.0

[M+NH4]+

490.425453

236.8

[M+K]+

511.354788

225.7

[M+H-H2O]+

455.388890

219.0

[M+HCOO]-

517.389831

236.0

[M+CH3COO]-

531.405481

248.4

[M+Na-2H]-

493.366296

218.3

[M]+

472.39108142

233.7

[M]-

472.39217858

233.7

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

Alpha-tocopherol acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe