CID 16061081

(1s,2s)-3-oxo-2-pentyl-cyclopentanebutanoic acid

Structural Information

Molecular Formula
C14H24O3
SMILES
CCCCC[C@H]1[C@H](CCC1=O)CCCC(=O)O
InChI
InChI=1S/C14H24O3/c1-2-3-4-7-12-11(9-10-13(12)15)6-5-8-14(16)17/h11-12H,2-10H2,1H3,(H,16,17)/t11-,12-/m0/s1
InChIKey
MQWNXLZVXAQZES-RYUDHWBXSA-N
Compound name
4-[(1S,2S)-3-oxo-2-pentylcyclopentyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.17255 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.17983 159.9
[M+Na]+ 263.16177 164.6
[M-H]- 239.16527 161.0
[M+NH4]+ 258.20637 178.6
[M+K]+ 279.13571 161.9
[M+H-H2O]+ 223.16981 154.3
[M+HCOO]- 285.17075 179.0
[M+CH3COO]- 299.18640 192.1
[M+Na-2H]- 261.14722 158.2
[M]+ 240.17200 160.5
[M]- 240.17310 160.5
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.