Vitamin e (C29H50O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C1O)C)C

InChI

InChI=1S/C29H50O2/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/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1

InChIKey

GVJHHUAWPYXKBD-IEOSBIPESA-N

Compound name

(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-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]+	431.388346	216.8
[M+Na]+	453.370288	219.2
[M-H]-	429.373794	218.4
[M+NH4]+	448.414893	228.5
[M+K]+	469.344228	215.6
[M+H-H2O]+	413.378330	209.9
[M+HCOO]-	475.379271	226.2
[M+CH3COO]-	489.394921	238.7
[M+Na-2H]-	451.355736	210.2
[M]+	430.38052142	221.6
[M]-	430.38161858	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.388346

216.8

[M+Na]+

453.370288

219.2

[M-H]-

429.373794

218.4

[M+NH4]+

448.414893

228.5

[M+K]+

469.344228

215.6

[M+H-H2O]+

413.378330

209.9

[M+HCOO]-

475.379271

226.2

[M+CH3COO]-

489.394921

238.7

[M+Na-2H]-

451.355736

210.2

[M]+

430.38052142

221.6

[M]-

430.38161858

221.6

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

Vitamin e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe