CID 171118723

(5e)-13,14-dihydro-pgb2

Structural Information

Molecular Formula
C20H32O4
SMILES
CCCCC[C@@H](CCC1=C(C(=O)CC1)C/C=C/CCCC(=O)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/h4,7,17,21H,2-3,5-6,8-15H2,1H3,(H,23,24)/b7-4+/t17-/m0/s1
InChIKey
JCDDULLUNTZPSY-PFWMLDTASA-N
Compound name
(E)-7-[2-[(3S)-3-hydroxyoctyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.23007 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.23735 187.8
[M+Na]+ 359.21929 190.4
[M-H]- 335.22279 186.9
[M+NH4]+ 354.26389 201.8
[M+K]+ 375.19323 185.7
[M+H-H2O]+ 319.22733 181.3
[M+HCOO]- 381.22827 204.2
[M+CH3COO]- 395.24392 208.5
[M+Na-2H]- 357.20474 182.3
[M]+ 336.22952 190.1
[M]- 336.23062 190.1
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.