PubChemLite - Schembl6773616 (C22H23Cl2N5O4)

Structural Information

Molecular Formula

SMILES

C1CNC(=NC1)NC2=CC=CC(=C2)C(=O)NCC(=O)NC(CC(=O)O)C3=CC(=CC(=C3)Cl)Cl

InChI

InChI=1S/C22H23Cl2N5O4/c23-15-7-14(8-16(24)10-15)18(11-20(31)32)29-19(30)12-27-21(33)13-3-1-4-17(9-13)28-22-25-5-2-6-26-22/h1,3-4,7-10,18H,2,5-6,11-12H2,(H,27,33)(H,29,30)(H,31,32)(H2,25,26,28)

InChIKey

JMBYNHNYIGDSIW-UHFFFAOYSA-N

Compound name

3-(3,5-dichlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]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]+	492.11998	206.8
[M+Na]+	514.10192	208.8
[M-H]-	490.10542	209.9
[M+NH4]+	509.14652	209.7
[M+K]+	530.07586	202.6
[M+H-H2O]+	474.10996	197.6
[M+HCOO]-	536.11090	212.8
[M+CH3COO]-	550.12655	237.8
[M+Na-2H]-	512.08737	205.8
[M]+	491.11215	205.3
[M]-	491.11325	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.11998

206.8

[M+Na]+

514.10192

208.8

[M-H]-

490.10542

209.9

[M+NH4]+

509.14652

209.7

[M+K]+

530.07586

202.6

[M+H-H2O]+

474.10996

197.6

[M+HCOO]-

536.11090

212.8

[M+CH3COO]-

550.12655

237.8

[M+Na-2H]-

512.08737

205.8

[M]+

491.11215

205.3

[M]-

491.11325

205.3

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

Schembl6773616

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe