PubChemLite - Sintaxanthin (C31H42O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C\C=C\C(=C\C=C/C=C(\C)/C=C/C=C(\C)/C(=O)C)\C)/C

InChI

InChI=1S/C31H42O/c1-24(14-9-10-15-25(2)18-12-19-27(4)29(6)32)16-11-17-26(3)21-22-30-28(5)20-13-23-31(30,7)8/h9-12,14-19,21-22H,13,20,23H2,1-8H3/b10-9-,16-11+,18-12+,22-21+,24-14+,25-15+,26-17-,27-19+

InChIKey

SLQHGWZKKZPZEK-ZQFWBWLTSA-N

Compound name

(3E,5E,7E,9Z,11E,13E,15Z,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-2-one

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]+	431.33086	216.5
[M+Na]+	453.31280	223.3
[M+NH4]+	448.35740	220.7
[M+K]+	469.28674	213.2
[M-H]-	429.31630	214.9
[M+Na-2H]-	451.29825	216.0
[M]+	430.32303	216.6
[M]-	430.32413	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.33086

216.5

[M+Na]+

453.31280

223.3

[M+NH4]+

448.35740

220.7

[M+K]+

469.28674

213.2

[M-H]-

429.31630

214.9

[M+Na-2H]-

451.29825

216.0

[M]+

430.32303

216.6

[M]-

430.32413

216.6

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

Sintaxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe