CID 14015984

4-oh-retinal

Structural Information

Molecular Formula
C20H28O2
SMILES
CC1=C(C(C(CC1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C
InChI
InChI=1S/C20H28O2/c1-15(7-6-8-16(2)13-14-21)9-11-18-17(3)10-12-19(22)20(18,4)5/h6-9,11,13-14,19,22H,10,12H2,1-5H3/b8-6+,11-9+,15-7+,16-13+
InChIKey
NCIHLRCJOBKKAL-ZBSJWCJSSA-N
Compound name
(2E,4E,6E,8E)-9-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

300.20892 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.21620 173.1
[M+Na]+ 323.19814 178.4
[M-H]- 299.20164 174.4
[M+NH4]+ 318.24274 190.2
[M+K]+ 339.17208 172.8
[M+H-H2O]+ 283.20618 168.3
[M+HCOO]- 345.20712 189.1
[M+CH3COO]- 359.22277 204.6
[M+Na-2H]- 321.18359 170.2
[M]+ 300.20837 171.6
[M]- 300.20947 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