PubChemLite - Sodium n-(p-((2,4-diamino-6-pteridylmethyl)amino)benzoyl)aspartate (C18H18N8O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H18N8O5/c19-14-13-15(26-18(20)25-14)22-7-10(23-13)6-21-9-3-1-8(2-4-9)16(29)24-11(17(30)31)5-12(27)28/h1-4,7,11,21H,5-6H2,(H,24,29)(H,27,28)(H,30,31)(H4,19,20,22,25,26)

InChIKey

ODLOSKQDGGOAJH-UHFFFAOYSA-N

Compound name

2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butanedioic 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]+	427.14728	193.5
[M+Na]+	449.12922	197.6
[M-H]-	425.13272	193.5
[M+NH4]+	444.17382	195.3
[M+K]+	465.10316	194.2
[M+H-H2O]+	409.13726	182.8
[M+HCOO]-	471.13820	208.4
[M+CH3COO]-	485.15385	236.0
[M+Na-2H]-	447.11467	197.0
[M]+	426.13945	190.9
[M]-	426.14055	190.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.14728

193.5

[M+Na]+

449.12922

197.6

[M-H]-

425.13272

193.5

[M+NH4]+

444.17382

195.3

[M+K]+

465.10316

194.2

[M+H-H2O]+

409.13726

182.8

[M+HCOO]-

471.13820

208.4

[M+CH3COO]-

485.15385

236.0

[M+Na-2H]-

447.11467

197.0

[M]+

426.13945

190.9

[M]-

426.14055

190.9

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

Sodium n-(p-((2,4-diamino-6-pteridylmethyl)amino)benzoyl)aspartate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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