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]+ 337.237346 188.1
[M+Na]+ 359.219288 190.1
[M-H]- 335.222794 186.8
[M+NH4]+ 354.263893 202.0
[M+K]+ 375.193228 185.0
[M+H-H2O]+ 319.227330 181.8
[M+HCOO]- 381.228271 203.3
[M+CH3COO]- 395.243921 207.5
[M+Na-2H]- 357.204736 181.7
[M]+ 336.22952142 188.2
[M]- 336.23061858 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.