CID 5716901

136768-22-4

Structural Information

Molecular Formula
C16H26O3
SMILES
CC/C=C\C[C@@H]1[C@@H](CCC1=O)CCCCCC(=O)O
InChI
InChI=1S/C16H26O3/c1-2-3-5-9-14-13(11-12-15(14)17)8-6-4-7-10-16(18)19/h3,5,13-14H,2,4,6-12H2,1H3,(H,18,19)/b5-3-/t13-,14-/m1/s1
InChIKey
WIJWBOWLVOOYFR-BDSSXFGHSA-N
Compound name
6-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

2
Patents

266.1882 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.19548 167.8
[M+Na]+ 289.17742 172.0
[M-H]- 265.18092 168.6
[M+NH4]+ 284.22202 185.5
[M+K]+ 305.15136 168.2
[M+H-H2O]+ 249.18546 162.0
[M+HCOO]- 311.18640 186.4
[M+CH3COO]- 325.20205 196.6
[M+Na-2H]- 287.16287 165.0
[M]+ 266.18765 168.4
[M]- 266.18875 168.4
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