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

36
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

patents stripe