PubChemLite - 4-hydroxyretinoic acid (C20H28O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1O)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C

InChI

InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+

InChIKey

KGUMXGDKXYTTEY-FRCNGJHJSA-N

Compound name

(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid

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]+	317.21114	180.7
[M+Na]+	339.19308	188.6
[M+NH4]+	334.23768	186.3
[M+K]+	355.16702	181.5
[M-H]-	315.19658	178.9
[M+Na-2H]-	337.17853	181.7
[M]+	316.20331	180.9
[M]-	316.20441	180.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.21114

180.7

[M+Na]+

339.19308

188.6

[M+NH4]+

334.23768

186.3

[M+K]+

355.16702

181.5

[M-H]-

315.19658

178.9

[M+Na-2H]-

337.17853

181.7

[M]+

316.20331

180.9

[M]-

316.20441

180.9

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

4-hydroxyretinoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe