CID 16061093

1a,1b-dihomo-pgj2

Structural Information

Molecular Formula
C22H34O4
SMILES
CCCCC[C@@H](/C=C/[C@@H]1[C@H](C=CC1=O)C/C=C\CCCCCC(=O)O)O
InChI
InChI=1S/C22H34O4/c1-2-3-8-12-19(23)15-16-20-18(14-17-21(20)24)11-9-6-4-5-7-10-13-22(25)26/h6,9,14-20,23H,2-5,7-8,10-13H2,1H3,(H,25,26)/b9-6-,16-15+/t18-,19-,20+/m0/s1
InChIKey
BVXBMWOFDUUSEM-VADMTLSYSA-N
Compound name
(Z)-9-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]non-7-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.2457 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.25298 195.5
[M+Na]+ 385.23492 197.7
[M-H]- 361.23842 194.3
[M+NH4]+ 380.27952 208.4
[M+K]+ 401.20886 191.9
[M+H-H2O]+ 345.24296 188.8
[M+HCOO]- 407.24390 211.5
[M+CH3COO]- 421.25955 213.1
[M+Na-2H]- 383.22037 189.0
[M]+ 362.24515 197.8
[M]- 362.24625 197.8
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

No patent data available for this compound.