CID 16061320

19-oxo-all-trans-retinoic acid

Structural Information

Molecular Formula
C20H26O3
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C=O
InChI
InChI=1S/C20H26O3/c1-15(13-19(22)23)7-5-9-17(14-21)10-11-18-16(2)8-6-12-20(18,3)4/h5,7,9-11,13-14H,6,8,12H2,1-4H3,(H,22,23)/b7-5+,11-10+,15-13+,17-9-
InChIKey
XTTUSBQFKZWUJV-JHYVTPCUSA-N
Compound name
(2E,4E,6Z,8E)-7-formyl-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

11
Patents

314.1882 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.19548 175.9
[M+Na]+ 337.17742 180.2
[M-H]- 313.18092 176.8
[M+NH4]+ 332.22202 191.8
[M+K]+ 353.15136 175.1
[M+H-H2O]+ 297.18546 170.9
[M+HCOO]- 359.18640 191.3
[M+CH3COO]- 373.20205 205.5
[M+Na-2H]- 335.16287 172.5
[M]+ 314.18765 174.2
[M]- 314.18875 174.2
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