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
2
Annotation Hits

0
References

6
Patents

344.23514 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.24242 190.6
[M+Na]+ 367.22436 194.0
[M-H]- 343.22786 190.8
[M+NH4]+ 362.26896 205.2
[M+K]+ 383.19830 187.3
[M+H-H2O]+ 327.23240 183.8
[M+HCOO]- 389.23334 209.2
[M+CH3COO]- 403.24899 211.2
[M+Na-2H]- 365.20981 185.7
[M]+ 344.23459 193.3
[M]- 344.23569 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