PubChemLite - 5-deazaaminopterin (C20H21N7O5)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CC3=C(N=C(N=C3N=C2)N)N

InChI

InChI=1S/C20H21N7O5/c21-16-13-7-10(9-24-17(13)27-20(22)26-16)8-23-12-3-1-11(2-4-12)18(30)25-14(19(31)32)5-6-15(28)29/h1-4,7,9,14,23H,5-6,8H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,24,26,27)/t14-/m0/s1

InChIKey

QLPRLGAHKHCVEW-AWEZNQCLSA-N

Compound name

(2S)-2-[[4-[(2,4-diaminopyrido[2,3-d]pyrimidin-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]+	440.16771	198.2
[M+Na]+	462.14965	201.3
[M-H]-	438.15315	198.9
[M+NH4]+	457.19425	200.7
[M+K]+	478.12359	198.0
[M+H-H2O]+	422.15769	187.6
[M+HCOO]-	484.15863	213.7
[M+CH3COO]-	498.17428	238.9
[M+Na-2H]-	460.13510	200.3
[M]+	439.15988	195.7
[M]-	439.16098	195.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.16771

198.2

[M+Na]+

462.14965

201.3

[M-H]-

438.15315

198.9

[M+NH4]+

457.19425

200.7

[M+K]+

478.12359

198.0

[M+H-H2O]+

422.15769

187.6

[M+HCOO]-

484.15863

213.7

[M+CH3COO]-

498.17428

238.9

[M+Na-2H]-

460.13510

200.3

[M]+

439.15988

195.7

[M]-

439.16098

195.7

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

5-deazaaminopterin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe