CID 5283062

11-deoxy-pge2

Structural Information

Molecular Formula

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

1
Annotation Hits: 1
References: 142
Patents: 336.23007 Da
Monoisotopic Mass: 3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	337.23735	188.1
[M+Na]+	359.21929	190.1
[M-H]-	335.22279	186.8
[M+NH4]+	354.26389	202.0
[M+K]+	375.19323	185.0
[M+H-H2O]+	319.22733	181.8
[M+HCOO]-	381.22827	203.3
[M+CH3COO]-	395.24392	207.5
[M+Na-2H]-	357.20474	181.7
[M]+	336.22952	188.2
[M]-	336.23062	188.2

Literature stripe

Patent stripe