Ns00117424 (C22H27N5O5)

Structural Information

Molecular Formula

SMILES

C1CNC2=C(C1O)C=CC(=N2)CCCN3CCN(C3=O)C(CC(=O)O)C4=CNC(=O)C=C4

InChI

InChI=1S/C22H27N5O5/c28-18-7-8-23-21-16(18)5-4-15(25-21)2-1-9-26-10-11-27(22(26)32)17(12-20(30)31)14-3-6-19(29)24-13-14/h3-6,13,17-18,28H,1-2,7-12H2,(H,23,25)(H,24,29)(H,30,31)

InChIKey

IKASYDCFWNCNOM-UHFFFAOYSA-N

Compound name

3-[3-[3-(5-hydroxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2-oxoimidazolidin-1-yl]-3-(6-oxo-1H-pyridin-3-yl)propanoic 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]+	442.208506	205.1
[M+Na]+	464.190448	208.3
[M-H]-	440.193954	203.5
[M+NH4]+	459.235053	206.6
[M+K]+	480.164388	201.2
[M+H-H2O]+	424.198490	194.1
[M+HCOO]-	486.199431	209.4
[M+CH3COO]-	500.215081	222.6
[M+Na-2H]-	462.175896	200.8
[M]+	441.20068142	199.4
[M]-	441.20177858	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.208506

205.1

[M+Na]+

464.190448

208.3

[M-H]-

440.193954

203.5

[M+NH4]+

459.235053

206.6

[M+K]+

480.164388

201.2

[M+H-H2O]+

424.198490

194.1

[M+HCOO]-

486.199431

209.4

[M+CH3COO]-

500.215081

222.6

[M+Na-2H]-

462.175896

200.8

[M]+

441.20068142

199.4

[M]-

441.20177858

199.4

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

Ns00117424

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe