CID 24801246

Schembl11882813

Structural Information

Molecular Formula
C20H32O4
SMILES
CCCCCC(=O)CC[C@H]1CCC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChI
InChI=1S/C20H32O4/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/h4,7,16,18H,2-3,5-6,8-15H2,1H3,(H,23,24)/b7-4-/t16-,18+/m0/s1
InChIKey
PCNTYYZBVYGRNZ-BFVRRIQPSA-N
Compound name
(Z)-7-[(1R,5S)-2-oxo-5-(3-oxooctyl)cyclopentyl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

336.23007 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.23735 187.3
[M+Na]+ 359.21929 189.7
[M-H]- 335.22279 187.4
[M+NH4]+ 354.26389 201.9
[M+K]+ 375.19323 185.4
[M+H-H2O]+ 319.22733 180.8
[M+HCOO]- 381.22827 204.0
[M+CH3COO]- 395.24392 210.6
[M+Na-2H]- 357.20474 181.4
[M]+ 336.22952 189.5
[M]- 336.23062 189.5
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

patents stripe