PubChemLite - Ornoprostil (C23H38O6)

Structural Information

Molecular Formula

SMILES

CCCC[C@H](C)C[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CC(=O)CCCCC(=O)OC)O)O

InChI

InChI=1S/C23H38O6/c1-4-5-8-16(2)13-18(25)11-12-19-20(22(27)15-21(19)26)14-17(24)9-6-7-10-23(28)29-3/h11-12,16,18-21,25-26H,4-10,13-15H2,1-3H3/b12-11+/t16-,18+,19+,20+,21+/m0/s1

InChIKey

BBRBUTFBTUFFBU-LHACABTQSA-N

Compound name

methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoate

Related CIDs

2D Structure

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]+	411.27413	204.9
[M+Na]+	433.25607	205.8
[M-H]-	409.25957	203.6
[M+NH4]+	428.30067	215.8
[M+K]+	449.23001	202.5
[M+H-H2O]+	393.26411	198.7
[M+HCOO]-	455.26505	217.5
[M+CH3COO]-	469.28070	223.7
[M+Na-2H]-	431.24152	194.7
[M]+	410.26630	208.3
[M]-	410.26740	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.27413

204.9

[M+Na]+

433.25607

205.8

[M-H]-

409.25957

203.6

[M+NH4]+

428.30067

215.8

[M+K]+

449.23001

202.5

[M+H-H2O]+

393.26411

198.7

[M+HCOO]-

455.26505

217.5

[M+CH3COO]-

469.28070

223.7

[M+Na-2H]-

431.24152

194.7

[M]+

410.26630

208.3

[M]-

410.26740

208.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ornoprostil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe