Nileprost (C22H33NO5)

Structural Information

Molecular Formula

SMILES

CCCCC(C)[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C(/CCCC(=O)O)\C#N)/O2)O)O

InChI

InChI=1S/C22H33NO5/c1-3-4-6-14(2)18(24)10-9-16-17-11-20(28-21(17)12-19(16)25)15(13-23)7-5-8-22(26)27/h9-10,14,16-19,21,24-25H,3-8,11-12H2,1-2H3,(H,26,27)/b10-9+,20-15+/t14?,16-,17-,18-,19-,21+/m1/s1

InChIKey

OJIGXQJDLFUVFM-MBLRWRSDSA-N

Compound name

(5E)-5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]-5-cyanopentanoic 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]+	392.243146	200.8
[M+Na]+	414.225088	204.8
[M-H]-	390.228594	200.0
[M+NH4]+	409.269693	211.9
[M+K]+	430.199028	199.3
[M+H-H2O]+	374.233130	189.5
[M+HCOO]-	436.234071	207.9
[M+CH3COO]-	450.249721	225.3
[M+Na-2H]-	412.210536	192.3
[M]+	391.23532142	194.9
[M]-	391.23641858	194.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.243146

200.8

[M+Na]+

414.225088

204.8

[M-H]-

390.228594

200.0

[M+NH4]+

409.269693

211.9

[M+K]+

430.199028

199.3

[M+H-H2O]+

374.233130

189.5

[M+HCOO]-

436.234071

207.9

[M+CH3COO]-

450.249721

225.3

[M+Na-2H]-

412.210536

192.3

[M]+

391.23532142

194.9

[M]-

391.23641858

194.9

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

Nileprost

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe