CID 5283055

11-deoxy-pge1

Structural Information

Molecular Formula
C20H34O4
SMILES
CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O)O
InChI
InChI=1S/C20H34O4/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/h12,14,16-18,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1
InChIKey
DPNOTBLPQOITGU-LDDQNKHRSA-N
Compound name
7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

53
References

443
Patents

338.2457 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.25298 189.3
[M+Na]+ 361.23492 190.9
[M-H]- 337.23842 188.0
[M+NH4]+ 356.27952 203.1
[M+K]+ 377.20886 186.4
[M+H-H2O]+ 321.24296 182.9
[M+HCOO]- 383.24390 204.2
[M+CH3COO]- 397.25955 209.0
[M+Na-2H]- 359.22037 182.9
[M]+ 338.24515 190.2
[M]- 338.24625 190.2
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