CID 117990534

Chebi:140223

Structural Information

Molecular Formula
C20H26O3
SMILES
CC/C=C\C/C=C/C=C/1\[C@H](C=CC1=O)C/C=C\CCCC(=O)O
InChI
InChI=1S/C20H26O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h3-4,6-7,9-10,13,15-17H,2,5,8,11-12,14H2,1H3,(H,22,23)/b4-3-,9-7-,10-6+,18-13+/t17-/m0/s1
InChIKey
QFTYCAAGCUOJNG-KRXWQEJVSA-N
Compound name
(Z)-7-[(1S,5E)-5-[(2E,5Z)-octa-2,5-dienylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

27
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 180.4
[M+Na]+ 337.17742 185.0
[M-H]- 313.18092 181.1
[M+NH4]+ 332.22202 196.2
[M+K]+ 353.15136 178.2
[M+H-H2O]+ 297.18546 174.1
[M+HCOO]- 359.18640 199.8
[M+CH3COO]- 373.20205 203.8
[M+Na-2H]- 335.16287 176.6
[M]+ 314.18765 181.5
[M]- 314.18875 181.5
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.