PubChemLite - Vitamin e linoleate (C47H80O3)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC1=C(C2=C(C(=C1C)C)O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C

InChI

InChI=1S/C47H80O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33-44(48)49-45-40(6)41(7)46-43(42(45)8)34-36-47(9,50-46)35-27-32-39(5)31-26-30-38(4)29-25-28-37(2)3/h14-15,17-18,37-39H,10-13,16,19-36H2,1-9H3/b15-14-,18-17-/t38-,39-,47-/m1/s1

InChIKey

OFUHPGMOWVHNPN-QWZFGMNQSA-N

Compound name

[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] (9Z,12Z)-octadeca-9,12-dienoate

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]+	693.61798	290.9
[M+Na]+	715.59992	281.9
[M+NH4]+	710.64452	279.5
[M+K]+	731.57386	280.6
[M-H]-	691.60342	266.9
[M+Na-2H]-	713.58537	286.8
[M]+	692.61015	277.8
[M]-	692.61125	277.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

693.61798

290.9

[M+Na]+

715.59992

281.9

[M+NH4]+

710.64452

279.5

[M+K]+

731.57386

280.6

[M-H]-

691.60342

266.9

[M+Na-2H]-

713.58537

286.8

[M]+

692.61015

277.8

[M]-

692.61125

277.8

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

Vitamin e linoleate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe