PubChemLite - Alfaprostol (C24H38O5)

Structural Information

Molecular Formula

SMILES

COC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1C#C[C@H](CCC2CCCCC2)O)O)O

InChI

InChI=1S/C24H38O5/c1-29-24(28)12-8-3-2-7-11-20-21(23(27)17-22(20)26)16-15-19(25)14-13-18-9-5-4-6-10-18/h2,7,18-23,25-27H,3-6,8-14,17H2,1H3/b7-2-/t19-,20+,21+,22-,23+/m0/s1

InChIKey

OZDSQCVLNUIYLN-JNAAKWLTSA-N

Compound name

methyl (Z)-7-[(1R,2S,3R,5S)-2-[(3S)-5-cyclohexyl-3-hydroxypent-1-ynyl]-3,5-dihydroxycyclopentyl]hept-5-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]+	407.27918	199.0
[M+Na]+	429.26112	203.4
[M+NH4]+	424.30572	199.3
[M+K]+	445.23506	197.1
[M-H]-	405.26462	189.9
[M+Na-2H]-	427.24657	194.0
[M]+	406.27135	195.5
[M]-	406.27245	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.27918

199.0

[M+Na]+

429.26112

203.4

[M+NH4]+

424.30572

199.3

[M+K]+

445.23506

197.1

[M-H]-

405.26462

189.9

[M+Na-2H]-

427.24657

194.0

[M]+

406.27135

195.5

[M]-

406.27245

195.5

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

Alfaprostol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe