Remiprostol (C25H36O5)

Structural Information

Molecular Formula

SMILES

CC(C/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CC/C=C\CCC(=O)OC)O)(/C=C/C2=CCCC2)O

InChI

InChI=1S/C25H36O5/c1-25(29,17-15-19-10-7-8-11-19)16-9-13-21-20(22(26)18-23(21)27)12-5-3-4-6-14-24(28)30-2/h3-4,9-10,13,15,17,20-21,23,27,29H,5-8,11-12,14,16,18H2,1-2H3/b4-3-,13-9+,17-15+/t20-,21-,23-,25?/m1/s1

InChIKey

ZZVPHCPLTZTOBC-XBFCOAIZSA-N

Compound name

methyl (Z)-7-[(1R,2R,3R)-2-[(1E,5E)-6-(cyclopenten-1-yl)-4-hydroxy-4-methylhexa-1,5-dienyl]-3-hydroxy-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]+	417.263576	208.3
[M+Na]+	439.245518	209.8
[M-H]-	415.249024	210.4
[M+NH4]+	434.290123	220.7
[M+K]+	455.219458	203.8
[M+H-H2O]+	399.253560	202.4
[M+HCOO]-	461.254501	222.3
[M+CH3COO]-	475.270151	219.4
[M+Na-2H]-	437.230966	200.8
[M]+	416.25575142	208.1
[M]-	416.25684858	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.263576

208.3

[M+Na]+

439.245518

209.8

[M-H]-

415.249024

210.4

[M+NH4]+

434.290123

220.7

[M+K]+

455.219458

203.8

[M+H-H2O]+

399.253560

202.4

[M+HCOO]-

461.254501

222.3

[M+CH3COO]-

475.270151

219.4

[M+Na-2H]-

437.230966

200.8

[M]+

416.25575142

208.1

[M]-

416.25684858

208.1

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

Remiprostol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe