PubChemLite - Aminopterin (C19H20N8O5)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N

InChI

InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1

InChIKey

TVZGACDUOSZQKY-LBPRGKRZSA-N

Compound name

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic 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]+	441.16295	197.4
[M+Na]+	463.14489	201.0
[M-H]-	439.14839	197.2
[M+NH4]+	458.18949	198.6
[M+K]+	479.11883	197.5
[M+H-H2O]+	423.15293	186.6
[M+HCOO]-	485.15387	212.0
[M+CH3COO]-	499.16952	238.8
[M+Na-2H]-	461.13034	200.5
[M]+	440.15512	195.1
[M]-	440.15622	195.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.16295

197.4

[M+Na]+

463.14489

201.0

[M-H]-

439.14839

197.2

[M+NH4]+

458.18949

198.6

[M+K]+

479.11883

197.5

[M+H-H2O]+

423.15293

186.6

[M+HCOO]-

485.15387

212.0

[M+CH3COO]-

499.16952

238.8

[M+Na-2H]-

461.13034

200.5

[M]+

440.15512

195.1

[M]-

440.15622

195.1

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

Aminopterin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe