CID 428739

Dl262

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)NCCCC(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N

InChI

InChI=1S/C18H20N8O3/c19-15-14-16(26-18(20)25-15)23-9-12(24-14)8-22-11-5-3-10(4-6-11)17(29)21-7-1-2-13(27)28/h3-6,9,22H,1-2,7-8H2,(H,21,29)(H,27,28)(H4,19,20,23,25,26)

InChIKey

GRRZPELXPRHTIX-UHFFFAOYSA-N

Compound name

4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butanoic acid

Related CIDs

2D Structure

1
Annotation Hits: 2
References: 2
Patents: 396.16583 Da
Monoisotopic Mass: -1.6
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]+	397.17311	190.7
[M+Na]+	419.15505	196.2
[M-H]-	395.15855	191.6
[M+NH4]+	414.19965	194.8
[M+K]+	435.12899	190.8
[M+H-H2O]+	379.16309	179.4
[M+HCOO]-	441.16403	208.5
[M+CH3COO]-	455.17968	231.5
[M+Na-2H]-	417.14050	196.1
[M]+	396.16528	188.8
[M]-	396.16638	188.8

Literature stripe

Patent stripe