CID 6506224

18-hydroxyretinoic acid

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\C(=C\C(=O)O)\C)/C=C/C1=C(CCCC1(C)C)CO

InChI

InChI=1S/C20H28O3/c1-15(7-5-8-16(2)13-19(22)23)10-11-18-17(14-21)9-6-12-20(18,3)4/h5,7-8,10-11,13,21H,6,9,12,14H2,1-4H3,(H,22,23)/b8-5+,11-10+,15-7+,16-13+

InChIKey

XSJOIRFEYHJNAW-FCKHSPHMSA-N

Compound name

(2E,4E,6E,8E)-9-[2-(hydroxymethyl)-6,6-dimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid

Related CIDs

2D Structure

4
Annotation Hits: 0
References: 13
Patents: 316.20386 Da
Monoisotopic Mass: 5.0
XlogP (predicted)

Profile

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	178.7
[M+Na]+	339.19308	182.3
[M-H]-	315.19658	178.2
[M+NH4]+	334.23768	194.0
[M+K]+	355.16702	176.9
[M+H-H2O]+	299.20112	173.9
[M+HCOO]-	361.20206	192.4
[M+CH3COO]-	375.21771	203.9
[M+Na-2H]-	337.17853	174.8
[M]+	316.20331	175.8
[M]-	316.20441	175.8

Literature stripe

Patent stripe