Schembl18187556 (C22H27N5O4)

Structural Information

Molecular Formula

SMILES

C1CC2=C(NC1)N=C(C=C2)CCCN3CCN(C3=O)C(CC(=O)O)C4=CNC(=O)C=C4

InChI

InChI=1S/C22H27N5O4/c28-19-8-6-16(14-24-19)18(13-20(29)30)27-12-11-26(22(27)31)10-2-4-17-7-5-15-3-1-9-23-21(15)25-17/h5-8,14,18H,1-4,9-13H2,(H,23,25)(H,24,28)(H,29,30)

InChIKey

RCBFABQFMUPLIQ-UHFFFAOYSA-N

Compound name

3-(6-oxo-1H-pyridin-3-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-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]+	426.21358	202.2
[M+Na]+	448.19552	205.3
[M-H]-	424.19902	201.4
[M+NH4]+	443.24012	204.8
[M+K]+	464.16946	197.9
[M+H-H2O]+	408.20356	190.5
[M+HCOO]-	470.20450	207.8
[M+CH3COO]-	484.22015	206.3
[M+Na-2H]-	446.18097	198.7
[M]+	425.20575	196.3
[M]-	425.20685	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.21358

202.2

[M+Na]+

448.19552

205.3

[M-H]-

424.19902

201.4

[M+NH4]+

443.24012

204.8

[M+K]+

464.16946

197.9

[M+H-H2O]+

408.20356

190.5

[M+HCOO]-

470.20450

207.8

[M+CH3COO]-

484.22015

206.3

[M+Na-2H]-

446.18097

198.7

[M]+

425.20575

196.3

[M]-

425.20685

196.3

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

Schembl18187556

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe