CID 5283036

13,14-dihydro-15-keto-pgd2

Structural Information

Molecular Formula
C20H32O5
SMILES
CCCCCC(=O)CC[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\CCCC(=O)O
InChI
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1
InChIKey
VSRXYLYXIXYEST-KZTWKYQFSA-N
Compound name
(Z)-7-[(1R,2R,5S)-5-hydroxy-3-oxo-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

23
References

598
Patents

352.22498 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.23226 189.1
[M+Na]+ 375.21420 191.8
[M-H]- 351.21770 188.2
[M+NH4]+ 370.25880 202.5
[M+K]+ 391.18814 187.3
[M+H-H2O]+ 335.22224 183.0
[M+HCOO]- 397.22318 204.5
[M+CH3COO]- 411.23883 211.6
[M+Na-2H]- 373.19965 182.4
[M]+ 352.22443 191.2
[M]- 352.22553 191.2
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