PubChemLite - Chembl17383 (C19H20N6O6)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=COC3=NC(=NC(=C23)N)N

InChI

InChI=1S/C19H20N6O6/c20-15-14-10(8-31-17(14)25-19(21)24-15)7-22-11-3-1-9(2-4-11)16(28)23-12(18(29)30)5-6-13(26)27/h1-4,8,12,22H,5-7H2,(H,23,28)(H,26,27)(H,29,30)(H4,20,21,24,25)

InChIKey

ACXZKUHGYNILFP-UHFFFAOYSA-N

Compound name

2-[[4-[(2,4-diaminofuro[2,3-d]pyrimidin-5-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]+	429.15172	196.6
[M+Na]+	451.13366	200.6
[M-H]-	427.13716	200.1
[M+NH4]+	446.17826	201.5
[M+K]+	467.10760	199.2
[M+H-H2O]+	411.14170	186.8
[M+HCOO]-	473.14264	215.1
[M+CH3COO]-	487.15829	235.3
[M+Na-2H]-	449.11911	197.4
[M]+	428.14389	197.3
[M]-	428.14499	197.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.15172

196.6

[M+Na]+

451.13366

200.6

[M-H]-

427.13716

200.1

[M+NH4]+

446.17826

201.5

[M+K]+

467.10760

199.2

[M+H-H2O]+

411.14170

186.8

[M+HCOO]-

473.14264

215.1

[M+CH3COO]-

487.15829

235.3

[M+Na-2H]-

449.11911

197.4

[M]+

428.14389

197.3

[M]-

428.14499

197.3

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

Chembl17383

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe