CID 5373082

8-[3-oxo-2-[(e)-pent-2-enyl]cyclopenten-1-yl]octanoic acid

Structural Information

Molecular Formula
C18H28O3
SMILES
CC/C=C/CC1=C(CCC1=O)CCCCCCCC(=O)O
InChI
InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7H,2,4-6,8-14H2,1H3,(H,20,21)/b7-3+
InChIKey
RHVWQVSLVMXMBR-XVNBXDOJSA-N
Compound name
8-[3-oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

292.20386 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.211136 175.1
[M+Na]+ 315.193078 179.5
[M-H]- 291.196584 176.0
[M+NH4]+ 310.237683 191.9
[M+K]+ 331.167018 175.0
[M+H-H2O]+ 275.201120 168.9
[M+HCOO]- 337.202061 194.6
[M+CH3COO]- 351.217711 202.2
[M+Na-2H]- 313.178526 172.3
[M]+ 292.20331142 177.9
[M]- 292.20440858 177.9
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

No patent data available for this compound.