CID 5378821

Methyl retinoate

Structural Information

Molecular Formula
C21H30O2
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)OC)/C)/C
InChI
InChI=1S/C21H30O2/c1-16(9-7-10-17(2)15-20(22)23-6)12-13-19-18(3)11-8-14-21(19,4)5/h7,9-10,12-13,15H,8,11,14H2,1-6H3/b10-7+,13-12+,16-9+,17-15+
InChIKey
SREQLAJQLXPNMC-DXYSAURFSA-N
Compound name
methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

288
Patents

314.22458 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.23186 182.0
[M+Na]+ 337.21380 190.9
[M+NH4]+ 332.25840 188.7
[M+K]+ 353.18774 182.2
[M-H]- 313.21730 181.7
[M+Na-2H]- 335.19925 184.5
[M]+ 314.22403 183.0
[M]- 314.22513 183.0
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