PubChemLite - Methyl 1-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)piperidine-4-carboxylate (C22H26N8O3)

Structural Information

Molecular Formula

SMILES

CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N4CCC(CC4)C(=O)OC

InChI

InChI=1S/C22H26N8O3/c1-29(12-15-11-25-19-17(26-15)18(23)27-22(24)28-19)16-5-3-13(4-6-16)20(31)30-9-7-14(8-10-30)21(32)33-2/h3-6,11,14H,7-10,12H2,1-2H3,(H4,23,24,25,27,28)

InChIKey

UKCFUFHREWUXJJ-UHFFFAOYSA-N

Compound name

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

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]+	451.22008	208.6
[M+Na]+	473.20202	212.8
[M-H]-	449.20552	212.8
[M+NH4]+	468.24662	210.1
[M+K]+	489.17596	208.0
[M+H-H2O]+	433.21006	195.2
[M+HCOO]-	495.21100	221.3
[M+CH3COO]-	509.22665	243.4
[M+Na-2H]-	471.18747	210.0
[M]+	450.21225	205.6
[M]-	450.21335	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.22008

208.6

[M+Na]+

473.20202

212.8

[M-H]-

449.20552

212.8

[M+NH4]+

468.24662

210.1

[M+K]+

489.17596

208.0

[M+H-H2O]+

433.21006

195.2

[M+HCOO]-

495.21100

221.3

[M+CH3COO]-

509.22665

243.4

[M+Na-2H]-

471.18747

210.0

[M]+

450.21225

205.6

[M]-

450.21335

205.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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