CID 6438146

Ro 8-7699

Structural Information

Molecular Formula
C20H26O3
SMILES
C/C(=C\C=C\C(=C\C(=O)O)\C)/C=C/C1=C(CCC1(C)C)C(=O)C
InChI
InChI=1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-18-17(16(3)21)11-12-20(18,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+
InChIKey
FSLMGODKGHHERM-FRCNGJHJSA-N
Compound name
(2E,4E,6E,8E)-9-(2-acetyl-5,5-dimethylcyclopenten-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
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 177.5
[M+Na]+ 337.17742 182.5
[M-H]- 313.18092 178.9
[M+NH4]+ 332.22202 195.3
[M+K]+ 353.15136 177.5
[M+H-H2O]+ 297.18546 173.3
[M+HCOO]- 359.18640 194.1
[M+CH3COO]- 373.20205 205.8
[M+Na-2H]- 335.16287 171.8
[M]+ 314.18765 177.2
[M]- 314.18875 177.2
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

No patent data available for this compound.