CID 135409548

Leteprinim

Structural Information

Molecular Formula

C₁₅H₁₃N₅O₄

SMILES

C1=CC(=CC=C1C(=O)O)NC(=O)CCN2C=NC3=C2N=CNC3=O

InChI

InChI=1S/C15H13N5O4/c21-11(19-10-3-1-9(2-4-10)15(23)24)5-6-20-8-18-12-13(20)16-7-17-14(12)22/h1-4,7-8H,5-6H2,(H,19,21)(H,23,24)(H,16,17,22)

InChIKey

JMPOIZCOJJMTHI-UHFFFAOYSA-N

Compound name

4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 28
References: 1852
Patents: 327.09674 Da
Monoisotopic Mass: -0.3
XlogP (predicted)

Profile

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]+	328.10402	171.8
[M+Na]+	350.08596	180.7
[M-H]-	326.08946	172.9
[M+NH4]+	345.13056	181.1
[M+K]+	366.05990	175.2
[M+H-H2O]+	310.09400	162.1
[M+HCOO]-	372.09494	189.7
[M+CH3COO]-	386.11059	204.7
[M+Na-2H]-	348.07141	176.3
[M]+	327.09619	173.3
[M]-	327.09729	173.3

Literature stripe

literature stripe

Patent stripe

patents stripe