CID 6151363

4-oxoretinal

Structural Information

Molecular Formula
C20H26O2
SMILES
CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C
InChI
InChI=1S/C20H26O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,14H,11,13H2,1-5H3/b8-6+,10-9+,15-7+,16-12+
InChIKey
PLILDISEFZJECC-RMWYGNQTSA-N
Compound name
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

206
Patents

298.19327 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.20055 169.9
[M+Na]+ 321.18249 176.0
[M-H]- 297.18599 172.7
[M+NH4]+ 316.22709 187.8
[M+K]+ 337.15643 170.7
[M+H-H2O]+ 281.19053 165.0
[M+HCOO]- 343.19147 187.7
[M+CH3COO]- 357.20712 206.3
[M+Na-2H]- 319.16794 167.8
[M]+ 298.19272 169.7
[M]- 298.19382 169.7
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