CID 131839796

Ketochaulmoogric acid

Structural Information

Molecular Formula
C18H30O3
SMILES
C1CC=C(C1)CCCCCCCCCCC(=O)CC(=O)O
InChI
InChI=1S/C18H30O3/c19-17(15-18(20)21)14-8-6-4-2-1-3-5-7-11-16-12-9-10-13-16/h12H,1-11,13-15H2,(H,20,21)
InChIKey
KZARRJOZVBLBIG-UHFFFAOYSA-N
Compound name
13-(cyclopenten-1-yl)-3-oxotridecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.21948 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.226756 178.7
[M+Na]+ 317.208698 180.6
[M-H]- 293.212204 178.8
[M+NH4]+ 312.253303 194.6
[M+K]+ 333.182638 177.1
[M+H-H2O]+ 277.216740 171.7
[M+HCOO]- 339.217681 196.9
[M+CH3COO]- 353.233331 202.1
[M+Na-2H]- 315.194146 175.7
[M]+ 294.21893142 180.8
[M]- 294.22002858 180.8
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.