PubChemLite - Gemeprost (C23H38O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H38O5/c1-5-6-15-23(2,3)21(26)14-13-18-17(19(24)16-20(18)25)11-9-7-8-10-12-22(27)28-4/h10,12-14,17-18,20-21,25-26H,5-9,11,15-16H2,1-4H3/b12-10+,14-13+/t17-,18-,20-,21-/m1/s1

InChIKey

KYBOHGVERHWSSV-VNIVIJDLSA-N

Compound name

methyl (E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoate

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]+	395.27918	201.8
[M+Na]+	417.26112	203.8
[M-H]-	393.26462	200.7
[M+NH4]+	412.30572	213.9
[M+K]+	433.23506	199.3
[M+H-H2O]+	377.26916	196.3
[M+HCOO]-	439.27010	214.7
[M+CH3COO]-	453.28575	219.5
[M+Na-2H]-	415.24657	195.0
[M]+	394.27135	204.5
[M]-	394.27245	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.27918

201.8

[M+Na]+

417.26112

203.8

[M-H]-

393.26462

200.7

[M+NH4]+

412.30572

213.9

[M+K]+

433.23506

199.3

[M+H-H2O]+

377.26916

196.3

[M+HCOO]-

439.27010

214.7

[M+CH3COO]-

453.28575

219.5

[M+Na-2H]-

415.24657

195.0

[M]+

394.27135

204.5

[M]-

394.27245

204.5

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

Gemeprost

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe