CID 16061077

(1r,2r)-3-oxo-2-pentyl-cyclopentaneoctanoic acid

Structural Information

Molecular Formula
C18H32O3
SMILES
CCCCC[C@@H]1[C@@H](CCC1=O)CCCCCCCC(=O)O
InChI
InChI=1S/C18H32O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h15-16H,2-14H2,1H3,(H,20,21)/t15-,16-/m1/s1
InChIKey
ITXGIRZCCUTEJX-HZPDHXFCSA-N
Compound name
8-[(1R,2R)-3-oxo-2-pentylcyclopentyl]octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.23514 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.24242 178.1
[M+Na]+ 319.22436 181.0
[M-H]- 295.22786 178.4
[M+NH4]+ 314.26896 194.5
[M+K]+ 335.19830 177.3
[M+H-H2O]+ 279.23240 171.7
[M+HCOO]- 341.23334 195.8
[M+CH3COO]- 355.24899 204.1
[M+Na-2H]- 317.20981 174.2
[M]+ 296.23459 180.2
[M]- 296.23569 180.2
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.