PubChemLite - Ly374571 (C17H19N7O7)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)NC2=C(C(=O)NC(=N2)N)N

InChI

InChI=1S/C17H19N7O7/c18-11-12(22-16(19)24-14(11)28)23-17(31)20-8-3-1-7(2-4-8)13(27)21-9(15(29)30)5-6-10(25)26/h1-4,9H,5-6,18H2,(H,21,27)(H,25,26)(H,29,30)(H5,19,20,22,23,24,28,31)/t9-/m0/s1

InChIKey

SZHRIPFGZWWRKW-VIFPVBQESA-N

Compound name

(2S)-2-[[4-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)carbamoylamino]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]+	434.14186	194.3
[M+Na]+	456.12380	196.1
[M-H]-	432.12730	194.5
[M+NH4]+	451.16840	196.3
[M+K]+	472.09774	194.9
[M+H-H2O]+	416.13184	184.0
[M+HCOO]-	478.13278	211.6
[M+CH3COO]-	492.14843	237.2
[M+Na-2H]-	454.10925	192.8
[M]+	433.13403	189.2
[M]-	433.13513	189.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.14186

194.3

[M+Na]+

456.12380

196.1

[M-H]-

432.12730

194.5

[M+NH4]+

451.16840

196.3

[M+K]+

472.09774

194.9

[M+H-H2O]+

416.13184

184.0

[M+HCOO]-

478.13278

211.6

[M+CH3COO]-

492.14843

237.2

[M+Na-2H]-

454.10925

192.8

[M]+

433.13403

189.2

[M]-

433.13513

189.2

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

Ly374571

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe