CID 16061079

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

Structural Information

Molecular Formula
C16H28O3
SMILES
CCCCC[C@@H]1[C@@H](CCC1=O)CCCCCC(=O)O
InChI
InChI=1S/C16H28O3/c1-2-3-5-9-14-13(11-12-15(14)17)8-6-4-7-10-16(18)19/h13-14H,2-12H2,1H3,(H,18,19)/t13-,14-/m1/s1
InChIKey
MTWJEFNRVOYKJI-ZIAGYGMSSA-N
Compound name
6-[(1R,2R)-3-oxo-2-pentylcyclopentyl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.20386 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.21114 169.0
[M+Na]+ 291.19308 172.8
[M-H]- 267.19658 169.7
[M+NH4]+ 286.23768 186.6
[M+K]+ 307.16702 169.6
[M+H-H2O]+ 251.20112 163.1
[M+HCOO]- 313.20206 187.4
[M+CH3COO]- 327.21771 198.1
[M+Na-2H]- 289.17853 166.2
[M]+ 268.20331 170.4
[M]- 268.20441 170.4
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.