PubChemLite - Ns00117864 (C22H27N5O5)

Structural Information

Molecular Formula

SMILES

C1CC2=C(NC1O)N=C(C=C2)CCCN3CCN(C3=O)C(CC(=O)O)C4=CNC(=O)C=C4

InChI

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

InChIKey

ZXYRSIGZWPBVIY-UHFFFAOYSA-N

Compound name

3-[3-[3-(7-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]+	442.20851	205.1
[M+Na]+	464.19045	208.3
[M-H]-	440.19395	203.5
[M+NH4]+	459.23505	206.6
[M+K]+	480.16439	201.2
[M+H-H2O]+	424.19849	194.1
[M+HCOO]-	486.19943	209.4
[M+CH3COO]-	500.21508	222.6
[M+Na-2H]-	462.17590	200.8
[M]+	441.20068	199.4
[M]-	441.20178	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.20851

205.1

[M+Na]+

464.19045

208.3

[M-H]-

440.19395

203.5

[M+NH4]+

459.23505

206.6

[M+K]+

480.16439

201.2

[M+H-H2O]+

424.19849

194.1

[M+HCOO]-

486.19943

209.4

[M+CH3COO]-

500.21508

222.6

[M+Na-2H]-

462.17590

200.8

[M]+

441.20068

199.4

[M]-

441.20178

199.4

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

Ns00117864

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe