CID 6506224

18-hydroxyretinoic acid

Structural Information

Molecular Formula
C20H28O3
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

compound 2d structure
3
Annotation Hits

0
References

12
Patents

316.20386 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21114 181.4
[M+Na]+ 339.19308 188.8
[M+NH4]+ 334.23768 186.9
[M+K]+ 355.16702 181.5
[M-H]- 315.19658 179.5
[M+Na-2H]- 337.17853 182.5
[M]+ 316.20331 181.5
[M]- 316.20441 181.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe