PubChemLite - Methopterin (C20H21N7O6)

Structural Information

Molecular Formula

SMILES

CN(CC1=CN=C2C(=N1)C(=O)NC(=N2)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C20H21N7O6/c1-27(9-11-8-22-16-15(23-11)18(31)26-20(21)25-16)12-4-2-10(3-5-12)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,8,13H,6-7,9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,21,22,25,26,31)/t13-/m0/s1

InChIKey

HLIXOCXUWGDBNP-ZDUSSCGKSA-N

Compound name

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-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]+	456.16261	200.9
[M+Na]+	478.14455	204.5
[M-H]-	454.14805	201.0
[M+NH4]+	473.18915	201.7
[M+K]+	494.11849	201.7
[M+H-H2O]+	438.15259	190.2
[M+HCOO]-	500.15353	214.0
[M+CH3COO]-	514.16918	239.2
[M+Na-2H]-	476.13000	202.7
[M]+	455.15478	200.5
[M]-	455.15588	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.16261

200.9

[M+Na]+

478.14455

204.5

[M-H]-

454.14805

201.0

[M+NH4]+

473.18915

201.7

[M+K]+

494.11849

201.7

[M+H-H2O]+

438.15259

190.2

[M+HCOO]-

500.15353

214.0

[M+CH3COO]-

514.16918

239.2

[M+Na-2H]-

476.13000

202.7

[M]+

455.15478

200.5

[M]-

455.15588

200.5

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

Methopterin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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