CID 5289090

4-oxoretinol

Structural Information

Molecular Formula
C20H28O2
SMILES
CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C
InChI
InChI=1S/C20H28O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,21H,11,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-12+
InChIKey
PLIUCYCUYQIBDZ-RMWYGNQTSA-N
Compound name
3-[(1E,3E,5E,7E)-9-hydroxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

13
References

278
Patents

300.20892 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.216196 173.1
[M+Na]+ 323.198138 178.4
[M-H]- 299.201644 174.4
[M+NH4]+ 318.242743 190.2
[M+K]+ 339.172078 172.8
[M+H-H2O]+ 283.206180 168.3
[M+HCOO]- 345.207121 189.1
[M+CH3COO]- 359.222771 204.6
[M+Na-2H]- 321.183586 170.2
[M]+ 300.20837142 171.6
[M]- 300.20946858 171.6
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