CID 25243853

Methyl 1-(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzoyl)piperidine-4-carboxylate

Structural Information

Molecular Formula

SMILES

COC(=O)C1CCN(CC1)C(=O)C2=CC=C(C=C2)NCC3=CN=C4C(=N3)C(=NC(=N4)N)N

InChI

InChI=1S/C21H24N8O3/c1-32-20(31)13-6-8-29(9-7-13)19(30)12-2-4-14(5-3-12)24-10-15-11-25-18-16(26-15)17(22)27-21(23)28-18/h2-5,11,13,24H,6-10H2,1H3,(H4,22,23,25,27,28)

InChIKey

NYNAFINLHQEHKU-UHFFFAOYSA-N

Compound name

methyl 1-[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]piperidine-4-carboxylate

Related CIDs

2D Structure

1
Annotation Hits: 2
References: 13
Patents: 436.19714 Da
Monoisotopic Mass: 0.4
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]+	437.20442	204.4
[M+Na]+	459.18636	209.0
[M-H]-	435.18986	207.3
[M+NH4]+	454.23096	205.9
[M+K]+	475.16030	203.0
[M+H-H2O]+	419.19440	191.2
[M+HCOO]-	481.19534	216.9
[M+CH3COO]-	495.21099	209.6
[M+Na-2H]-	457.17181	206.9
[M]+	436.19659	200.0
[M]-	436.19769	200.0

Literature stripe

Patent stripe