CID 16061094

1a,1b-dihomo-15-deoxy-delta-12,14-pgd2

Structural Information

Molecular Formula
C22H34O4
SMILES
CCCCC/C=C/C=C/1\[C@H]([C@H](CC1=O)O)C/C=C\CCCCCC(=O)O
InChI
InChI=1S/C22H34O4/c1-2-3-4-5-8-11-14-18-19(21(24)17-20(18)23)15-12-9-6-7-10-13-16-22(25)26/h8-9,11-12,14,19,21,24H,2-7,10,13,15-17H2,1H3,(H,25,26)/b11-8+,12-9-,18-14+/t19-,21+/m1/s1
InChIKey
FGAVXMGIBNHPKY-PMRZYBNXSA-N
Compound name
(Z)-9-[(1R,2E,5S)-5-hydroxy-2-[(E)-oct-2-enylidene]-3-oxocyclopentyl]non-7-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.2457 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.25298 194.2
[M+Na]+ 385.23492 197.0
[M-H]- 361.23842 193.0
[M+NH4]+ 380.27952 207.5
[M+K]+ 401.20886 190.2
[M+H-H2O]+ 345.24296 188.0
[M+HCOO]- 407.24390 210.0
[M+CH3COO]- 421.25955 212.5
[M+Na-2H]- 383.22037 187.6
[M]+ 362.24515 195.4
[M]- 362.24625 195.4
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.