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]+ 337.237346 187.3
[M+Na]+ 359.219288 189.7
[M-H]- 335.222794 187.4
[M+NH4]+ 354.263893 201.9
[M+K]+ 375.193228 185.4
[M+H-H2O]+ 319.227330 180.8
[M+HCOO]- 381.228271 204.0
[M+CH3COO]- 395.243921 210.6
[M+Na-2H]- 357.204736 181.4
[M]+ 336.22952142 189.5
[M]- 336.23061858 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