CID 171119991

Cyclopentenone acid b

Structural Information

Molecular Formula
C18H28O3
SMILES
C1CC(=O)C=C1CCCCCCCC/C=C/CCC(=O)O
InChI
InChI=1S/C18H28O3/c19-17-14-13-16(15-17)11-9-7-5-3-1-2-4-6-8-10-12-18(20)21/h6,8,15H,1-5,7,9-14H2,(H,20,21)/b8-6+
InChIKey
NLABPELXBSHGRI-SOFGYWHQSA-N
Compound name
(E)-13-(3-oxocyclopenten-1-yl)tridec-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.20386 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.21114 176.0
[M+Na]+ 315.19308 179.5
[M-H]- 291.19658 176.5
[M+NH4]+ 310.23768 192.4
[M+K]+ 331.16702 175.0
[M+H-H2O]+ 275.20112 169.4
[M+HCOO]- 337.20206 195.5
[M+CH3COO]- 351.21771 201.0
[M+Na-2H]- 313.17853 173.8
[M]+ 292.20331 178.4
[M]- 292.20441 178.4
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.