CID 171116386

7-(5s-hydroxy-2-oxo-2-pentylcyclohex-1-en-yl)heptanoic acid

Structural Information

Molecular Formula
C18H30O4
SMILES
CCCCCC1=C(C(=O)[C@H](CC1)O)CCCCCCC(=O)O
InChI
InChI=1S/C18H30O4/c1-2-3-6-9-14-12-13-16(19)18(22)15(14)10-7-4-5-8-11-17(20)21/h16,19H,2-13H2,1H3,(H,20,21)/t16-/m0/s1
InChIKey
SJJWDAHODFJZKU-INIZCTEOSA-N
Compound name
7-[(5S)-5-hydroxy-6-oxo-2-pentylcyclohexen-1-yl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.21442 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.221696 177.4
[M+Na]+ 333.203638 180.9
[M-H]- 309.207144 176.8
[M+NH4]+ 328.248243 191.1
[M+K]+ 349.177578 177.0
[M+H-H2O]+ 293.211680 170.9
[M+HCOO]- 355.212621 193.2
[M+CH3COO]- 369.228271 204.9
[M+Na-2H]- 331.189086 174.8
[M]+ 310.21387142 178.9
[M]- 310.21496858 178.9
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.