PubChemLite - Pimilprost (C23H40O5)

Structural Information

Molecular Formula

SMILES

CCCC[C@H](C)C[C@@H](/C=C/[C@@H]1[C@H]2C[C@@H](C[C@H]2C[C@H]1O)CCOCC(=O)OC)O

InChI

InChI=1S/C23H40O5/c1-4-5-6-16(2)11-19(24)7-8-20-21-13-17(12-18(21)14-22(20)25)9-10-28-15-23(26)27-3/h7-8,16-22,24-25H,4-6,9-15H2,1-3H3/b8-7+/t16-,17+,18-,19+,20+,21-,22+/m0/s1

InChIKey

SLDLSMFNGFIPNI-RXYUHBJGSA-N

Compound name

methyl 2-[2-[(2R,3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetate

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]+	397.29485	206.5
[M+Na]+	419.27679	207.0
[M-H]-	395.28029	206.0
[M+NH4]+	414.32139	220.8
[M+K]+	435.25073	203.5
[M+H-H2O]+	379.28483	201.2
[M+HCOO]-	441.28577	218.4
[M+CH3COO]-	455.30142	220.2
[M+Na-2H]-	417.26224	197.0
[M]+	396.28702	208.3
[M]-	396.28812	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.29485

206.5

[M+Na]+

419.27679

207.0

[M-H]-

395.28029

206.0

[M+NH4]+

414.32139

220.8

[M+K]+

435.25073

203.5

[M+H-H2O]+

379.28483

201.2

[M+HCOO]-

441.28577

218.4

[M+CH3COO]-

455.30142

220.2

[M+Na-2H]-

417.26224

197.0

[M]+

396.28702

208.3

[M]-

396.28812

208.3

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

Pimilprost

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe