CID 9948768

Schembl12493303

Structural Information

Molecular Formula
C20H26O3
SMILES
CC1=C(C(C(=O)CC1)(C)C)/C=C/C(=C\C=C\C(=C\C(=O)O)\C)/C
InChI
InChI=1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-11-17-16(3)10-12-18(21)20(17,4)5/h6-9,11,13H,10,12H2,1-5H3,(H,22,23)/b8-6+,11-9+,14-7-,15-13+
InChIKey
YOFBBAJVETYSCH-RGCKQYDYSA-N
Compound name
(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

314.1882 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.19548 179.1
[M+Na]+ 337.17742 187.6
[M+NH4]+ 332.22202 184.8
[M+K]+ 353.15136 180.1
[M-H]- 313.18092 177.6
[M+Na-2H]- 335.16287 180.6
[M]+ 314.18765 179.5
[M]- 314.18875 179.5
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