CID 16061095

1a,1b-dihomo-15-deoxy-delta-12,14-pgj2

Structural Information

Molecular Formula
C22H32O3
SMILES
CCCCC/C=C\C=C\1/[C@H](C=CC1=O)C/C=C\CCCCCC(=O)O
InChI
InChI=1S/C22H32O3/c1-2-3-4-5-9-12-15-20-19(17-18-21(20)23)14-11-8-6-7-10-13-16-22(24)25/h8-9,11-12,15,17-19H,2-7,10,13-14,16H2,1H3,(H,24,25)/b11-8-,12-9-,20-15+/t19-/m0/s1
InChIKey
MRZOOBUCSKTIRB-XVVYJDRNSA-N
Compound name
(Z)-9-[(1S,5E)-5-[(Z)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]non-7-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

344.23514 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.242416 190.6
[M+Na]+ 367.224358 194.0
[M-H]- 343.227864 190.8
[M+NH4]+ 362.268963 205.2
[M+K]+ 383.198298 187.3
[M+H-H2O]+ 327.232400 183.8
[M+HCOO]- 389.233341 209.2
[M+CH3COO]- 403.248991 211.2
[M+Na-2H]- 365.209806 185.7
[M]+ 344.23459142 193.3
[M]- 344.23568858 193.3
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