PubChemLite - Ninopterin (C20H21N7O6)

Structural Information

Molecular Formula

SMILES

CC(C1=CN=C2C(=N1)C(=O)NC(=N2)N)NC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C20H21N7O6/c1-9(13-8-22-16-15(24-13)18(31)27-20(21)26-16)23-11-4-2-10(3-5-11)17(30)25-12(19(32)33)6-7-14(28)29/h2-5,8-9,12,23H,6-7H2,1H3,(H,25,30)(H,28,29)(H,32,33)(H3,21,22,26,27,31)/t9?,12-/m0/s1

InChIKey

VNZCGWSZJOIBAK-ACGXKRRESA-N

Compound name

(2S)-2-[[4-[1-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]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]+	456.16261	200.7
[M+Na]+	478.14455	203.8
[M-H]-	454.14805	199.5
[M+NH4]+	473.18915	200.8
[M+K]+	494.11849	200.4
[M+H-H2O]+	438.15259	190.3
[M+HCOO]-	500.15353	212.3
[M+CH3COO]-	514.16918	237.5
[M+Na-2H]-	476.13000	202.1
[M]+	455.15478	198.6
[M]-	455.15588	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.16261

200.7

[M+Na]+

478.14455

203.8

[M-H]-

454.14805

199.5

[M+NH4]+

473.18915

200.8

[M+K]+

494.11849

200.4

[M+H-H2O]+

438.15259

190.3

[M+HCOO]-

500.15353

212.3

[M+CH3COO]-

514.16918

237.5

[M+Na-2H]-

476.13000

202.1

[M]+

455.15478

198.6

[M]-

455.15588

198.6

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

Ninopterin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe