2-[[4-[(2-amino-4-oxo-6,7-dihydro-3h-pteridin-6-yl)methylamino]benzoyl]-methylamino]pentanedioic acid (C20H23N7O6)

Structural Information

Molecular Formula

SMILES

CN(C(CCC(=O)O)C(=O)O)C(=O)C1=CC=C(C=C1)NCC2CN=C3C(=N2)C(=O)NC(=N3)N

InChI

InChI=1S/C20H23N7O6/c1-27(13(19(32)33)6-7-14(28)29)18(31)10-2-4-11(5-3-10)22-8-12-9-23-16-15(24-12)17(30)26-20(21)25-16/h2-5,12-13,22H,6-9H2,1H3,(H,28,29)(H,32,33)(H3,21,23,25,26,30)

InChIKey

HPVVDMSJHRUMGB-UHFFFAOYSA-N

Compound name

2-[[4-[(2-amino-4-oxo-6,7-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]-methylamino]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]+	458.178276	201.3
[M+Na]+	480.160218	204.9
[M-H]-	456.163724	201.4
[M+NH4]+	475.204823	202.1
[M+K]+	496.134158	202.0
[M+H-H2O]+	440.168260	190.5
[M+HCOO]-	502.169201	214.4
[M+CH3COO]-	516.184851	239.3
[M+Na-2H]-	478.145666	203.0
[M]+	457.17045142	200.9
[M]-	457.17154858	200.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.178276

201.3

[M+Na]+

480.160218

204.9

[M-H]-

456.163724

201.4

[M+NH4]+

475.204823

202.1

[M+K]+

496.134158

202.0

[M+H-H2O]+

440.168260

190.5

[M+HCOO]-

502.169201

214.4

[M+CH3COO]-

516.184851

239.3

[M+Na-2H]-

478.145666

203.0

[M]+

457.17045142

200.9

[M]-

457.17154858

200.9

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

2-[[4-[(2-amino-4-oxo-6,7-dihydro-3h-pteridin-6-yl)methylamino]benzoyl]-methylamino]pentanedioic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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