CID 12094983

8-[5-hydroxy-4-oxo-5-[(z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoic acid

Structural Information

Molecular Formula
C18H28O4
SMILES
CC/C=C\CC1(C(C=CC1=O)CCCCCCCC(=O)O)O
InChI
InChI=1S/C18H28O4/c1-2-3-9-14-18(22)15(12-13-16(18)19)10-7-5-4-6-8-11-17(20)21/h3,9,12-13,15,22H,2,4-8,10-11,14H2,1H3,(H,20,21)/b9-3-
InChIKey
JTVFMTUJWPGXRA-OQFOIZHKSA-N
Compound name
8-[5-hydroxy-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.19876 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.20604 176.5
[M+Na]+ 331.18798 181.2
[M-H]- 307.19148 176.2
[M+NH4]+ 326.23258 193.8
[M+K]+ 347.16192 176.7
[M+H-H2O]+ 291.19602 171.5
[M+HCOO]- 353.19696 194.6
[M+CH3COO]- 367.21261 201.2
[M+Na-2H]- 329.17343 174.8
[M]+ 308.19821 179.2
[M]- 308.19931 179.2
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.