PubChemLite - Nocloprost (C22H37ClO4)

Structural Information

Molecular Formula

SMILES

CCCCC(C)(C)[C@@H](/C=C/[C@H]1[C@@H](C[C@H]([C@@H]1C/C=C\CCCC(=O)O)Cl)O)O

InChI

InChI=1S/C22H37ClO4/c1-4-5-14-22(2,3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h6,8,12-13,16-20,24-25H,4-5,7,9-11,14-15H2,1-3H3,(H,26,27)/b8-6-,13-12+/t16-,17-,18-,19-,20-/m1/s1

InChIKey

AIOFTOLPMOTZKD-OPVFONCOSA-N

Compound name

(Z)-7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]cyclopentyl]hept-5-enoic acid

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]+	401.24532	203.2
[M+Na]+	423.22726	205.8
[M-H]-	399.23076	201.0
[M+NH4]+	418.27186	215.3
[M+K]+	439.20120	198.6
[M+H-H2O]+	383.23530	198.9
[M+HCOO]-	445.23624	210.1
[M+CH3COO]-	459.25189	217.1
[M+Na-2H]-	421.21271	195.7
[M]+	400.23749	204.9
[M]-	400.23859	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.24532

203.2

[M+Na]+

423.22726

205.8

[M-H]-

399.23076

201.0

[M+NH4]+

418.27186

215.3

[M+K]+

439.20120

198.6

[M+H-H2O]+

383.23530

198.9

[M+HCOO]-

445.23624

210.1

[M+CH3COO]-

459.25189

217.1

[M+Na-2H]-

421.21271

195.7

[M]+

400.23749

204.9

[M]-

400.23859

204.9

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

Nocloprost

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe