PubChemLite - 10-deazaaminopterin (C20H21N7O5)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CCC2=CN=C3C(=N2)C(=NC(=N3)N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C20H21N7O5/c21-16-15-17(27-20(22)26-16)23-9-12(24-15)6-3-10-1-4-11(5-2-10)18(30)25-13(19(31)32)7-8-14(28)29/h1-2,4-5,9,13H,3,6-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,23,26,27)/t13-/m0/s1

InChIKey

LGFLRHWJJKLPCC-ZDUSSCGKSA-N

Compound name

(2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]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	200.3
[M+Na]+	462.14965	204.3
[M-H]-	438.15315	199.8
[M+NH4]+	457.19425	201.8
[M+K]+	478.12359	200.2
[M+H-H2O]+	422.15769	189.5
[M+HCOO]-	484.15863	213.5
[M+CH3COO]-	498.17428	236.0
[M+Na-2H]-	460.13510	201.8
[M]+	439.15988	198.9
[M]-	439.16098	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.16771

200.3

[M+Na]+

462.14965

204.3

[M-H]-

438.15315

199.8

[M+NH4]+

457.19425

201.8

[M+K]+

478.12359

200.2

[M+H-H2O]+

422.15769

189.5

[M+HCOO]-

484.15863

213.5

[M+CH3COO]-

498.17428

236.0

[M+Na-2H]-

460.13510

201.8

[M]+

439.15988

198.9

[M]-

439.16098

198.9

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

10-deazaaminopterin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe