CID 171119992

Cyclopentenone acid c

Structural Information

Molecular Formula
C19H32O3
SMILES
C1CC(=O)C=C1CCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C19H32O3/c20-18-15-14-17(16-18)12-10-8-6-4-2-1-3-5-7-9-11-13-19(21)22/h16H,1-15H2,(H,21,22)
InChIKey
ZHUVNXQAENOFTH-UHFFFAOYSA-N
Compound name
14-(3-oxocyclopenten-1-yl)tetradecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.23514 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.242416 181.7
[M+Na]+ 331.224358 184.3
[M-H]- 307.227864 181.9
[M+NH4]+ 326.268963 197.4
[M+K]+ 347.198298 180.1
[M+H-H2O]+ 291.232400 174.8
[M+HCOO]- 353.233341 200.6
[M+CH3COO]- 367.248991 205.4
[M+Na-2H]- 329.209806 178.9
[M]+ 308.23459142 185.2
[M]- 308.23568858 185.2
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.