CID 16061318

19-hydroxy-all-trans-retinoic acid

Structural Information

Molecular Formula
C20H28O3
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/CO
InChI
InChI=1S/C20H28O3/c1-15(13-19(22)23)7-5-9-17(14-21)10-11-18-16(2)8-6-12-20(18,3)4/h5,7,9-11,13,21H,6,8,12,14H2,1-4H3,(H,22,23)/b7-5+,11-10+,15-13+,17-9-
InChIKey
QZKISTBYGXZBOE-JHYVTPCUSA-N
Compound name
(2E,4E,6Z,8E)-7-(hydroxymethyl)-3-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
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 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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe