CID 5283042

74872-89-2

Structural Information

Molecular Formula
C20H30O4
SMILES
CCCCCC(=O)CC[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChI
InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,13,15-16,18H,2-3,5-6,8-12,14H2,1H3,(H,23,24)/b7-4-/t16-,18+/m0/s1
InChIKey
FMKLAIBZMCURLI-BFVRRIQPSA-N
Compound name
(Z)-7-[(1R,5S)-2-oxo-5-(3-oxooctyl)cyclopent-3-en-1-yl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

359
Patents

334.21442 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.22170 185.8
[M+Na]+ 357.20364 189.2
[M-H]- 333.20714 186.3
[M+NH4]+ 352.24824 200.5
[M+K]+ 373.17758 184.7
[M+H-H2O]+ 317.21168 179.2
[M+HCOO]- 379.21262 204.0
[M+CH3COO]- 393.22827 210.2
[M+Na-2H]- 355.18909 180.8
[M]+ 334.21387 189.4
[M]- 334.21497 189.4
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