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]+ 295.22676 178.7
[M+Na]+ 317.20870 180.6
[M-H]- 293.21220 178.8
[M+NH4]+ 312.25330 194.6
[M+K]+ 333.18264 177.1
[M+H-H2O]+ 277.21674 171.7
[M+HCOO]- 339.21768 196.9
[M+CH3COO]- 353.23333 202.1
[M+Na-2H]- 315.19415 175.7
[M]+ 294.21893 180.8
[M]- 294.22003 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.