CID 131769823

9-deoxy-delta12-pgd2

Structural Information

Molecular Formula
C20H32O4
SMILES
CCCCC[C@@H](C/C=C/1\[C@H](CCC1=O)C/C=C\CCCC(=O)O)O
InChI
InChI=1S/C20H32O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,14,16-17,21H,2-3,5-6,8-13,15H2,1H3,(H,23,24)/b7-4-,18-14+/t16-,17-/m0/s1
InChIKey
JTEYGOLPGOYFJI-GJGHEGAFSA-N
Compound name
(Z)-7-[(1R,2E)-2-[(3S)-3-hydroxyoctylidene]-3-oxocyclopentyl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.23007 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.23735 188.1
[M+Na]+ 359.21929 190.1
[M-H]- 335.22279 186.8
[M+NH4]+ 354.26389 202.0
[M+K]+ 375.19323 185.0
[M+H-H2O]+ 319.22733 181.8
[M+HCOO]- 381.22827 203.3
[M+CH3COO]- 395.24392 207.5
[M+Na-2H]- 357.20474 181.7
[M]+ 336.22952 188.2
[M]- 336.23062 188.2
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

No patent data available for this compound.