CID 5283062

11-deoxy-pge2

Structural Information

Molecular Formula
C20H32O4
SMILES
CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1C/C=C\CCCC(=O)O)O
InChI
InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,16-18,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1
InChIKey
CTHZICXYLKQMKI-FOSBLDSVSA-N
Compound name
(Z)-7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

133
Patents

336.23007 Da
Monoisotopic Mass

3.8
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

patents stripe