PubChemLite - 3-hydroxysintaxanthin (C31H42O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CC(C1)O)(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/C31H42O2/c1-23(13-9-10-14-24(2)17-12-18-26(4)28(6)32)15-11-16-25(3)19-20-30-27(5)21-29(33)22-31(30,7)8/h9-20,29,33H,21-22H2,1-8H3/b10-9-,15-11+,17-12+,20-19+,23-13+,24-14+,25-16-,26-18+

InChIKey

PJAPZIZSFGWFOQ-MBEKKZSISA-N

Compound name

(3E,5E,7E,9Z,11E,13E,15Z,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-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]+	447.32576	218.9
[M+Na]+	469.30770	224.9
[M+NH4]+	464.35230	213.7
[M+K]+	485.28164	216.0
[M-H]-	445.31120	216.2
[M+Na-2H]-	467.29315	217.2
[M]+	446.31793	218.4
[M]-	446.31903	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.32576

218.9

[M+Na]+

469.30770

224.9

[M+NH4]+

464.35230

213.7

[M+K]+

485.28164

216.0

[M-H]-

445.31120

216.2

[M+Na-2H]-

467.29315

217.2

[M]+

446.31793

218.4

[M]-

446.31903

218.4

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

3-hydroxysintaxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe