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]+ 311.22170 177.4
[M+Na]+ 333.20364 180.9
[M-H]- 309.20714 176.8
[M+NH4]+ 328.24824 191.1
[M+K]+ 349.17758 177.0
[M+H-H2O]+ 293.21168 170.9
[M+HCOO]- 355.21262 193.2
[M+CH3COO]- 369.22827 204.9
[M+Na-2H]- 331.18909 174.8
[M]+ 310.21387 178.9
[M]- 310.21497 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.