PubChemLite - Tocopherylquinone (C29H50O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C(=C(C1=O)C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O)C

InChI

InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1

InChIKey

LTVDFSLWFKLJDQ-IEOSBIPESA-N

Compound name

2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

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]+	447.38328	217.1
[M+Na]+	469.36522	219.2
[M-H]-	445.36872	217.4
[M+NH4]+	464.40982	226.6
[M+K]+	485.33916	214.8
[M+H-H2O]+	429.37326	210.4
[M+HCOO]-	491.37420	228.4
[M+CH3COO]-	505.38985	242.1
[M+Na-2H]-	467.35067	207.9
[M]+	446.37545	223.6
[M]-	446.37655	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.38328

217.1

[M+Na]+

469.36522

219.2

[M-H]-

445.36872

217.4

[M+NH4]+

464.40982

226.6

[M+K]+

485.33916

214.8

[M+H-H2O]+

429.37326

210.4

[M+HCOO]-

491.37420

228.4

[M+CH3COO]-

505.38985

242.1

[M+Na-2H]-

467.35067

207.9

[M]+

446.37545

223.6

[M]-

446.37655

223.6

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

Tocopherylquinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe