PubChemLite - Enisoprost (C22H36O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H36O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h6-7,10,12,17-18,20,24,26H,4-5,8-9,11,13-16H2,1-3H3/b7-6-,12-10+/t17-,18-,20-,22?/m1/s1

InChIKey

CIBHDGPIOICRGX-ZQCHCGQNSA-N

Compound name

methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-4-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]+	381.26358	197.1
[M+Na]+	403.24552	201.6
[M+NH4]+	398.29012	199.6
[M+K]+	419.21946	198.9
[M-H]-	379.24902	193.2
[M+Na-2H]-	401.23097	193.9
[M]+	380.25575	195.9
[M]-	380.25685	195.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.26358

197.1

[M+Na]+

403.24552

201.6

[M+NH4]+

398.29012

199.6

[M+K]+

419.21946

198.9

[M-H]-

379.24902

193.2

[M+Na-2H]-

401.23097

193.9

[M]+

380.25575

195.9

[M]-

380.25685

195.9

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

Enisoprost

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe