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

21
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 173.8
[M+Na]+ 337.17742 179.1
[M-H]- 313.18092 175.2
[M+NH4]+ 332.22202 190.2
[M+K]+ 353.15136 174.1
[M+H-H2O]+ 297.18546 169.3
[M+HCOO]- 359.18640 189.3
[M+CH3COO]- 373.20205 206.8
[M+Na-2H]- 335.16287 170.1
[M]+ 314.18765 172.6
[M]- 314.18875 172.6
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.