CID 5280729

(1s,2s)-3-oxo-2-(2'z-pentenyl)-cyclopentaneoctanoic acid

Structural Information

Molecular Formula
C18H30O3
SMILES
CC/C=C\C[C@H]1[C@H](CCC1=O)CCCCCCCC(=O)O
InChI
InChI=1S/C18H30O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,15-16H,2,4-6,8-14H2,1H3,(H,20,21)/b7-3-/t15-,16-/m0/s1
InChIKey
BZXZFDKIRZBJEP-JMTMCXQRSA-N
Compound name
8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

7
Patents

294.21948 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.22676 176.8
[M+Na]+ 317.20870 180.2
[M-H]- 293.21220 177.3
[M+NH4]+ 312.25330 193.4
[M+K]+ 333.18264 175.9
[M+H-H2O]+ 277.21674 170.6
[M+HCOO]- 339.21768 194.8
[M+CH3COO]- 353.23333 202.6
[M+Na-2H]- 315.19415 173.0
[M]+ 294.21893 178.2
[M]- 294.22003 178.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.