PubChemLite - As101 (C25H31N7O6)

Structural Information

Molecular Formula

SMILES

CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC(=NN3C)OC(=O)CNC4=CC(=C(C=C4)OC)OC

InChI

InChI=1S/C25H31N7O6/c1-6-10-31-23-21(24(34)32(11-7-2)25(31)35)27-22(28-23)16-13-19(29-30(16)3)38-20(33)14-26-15-8-9-17(36-4)18(12-15)37-5/h8-9,12-13,26H,6-7,10-11,14H2,1-5H3,(H,27,28)

InChIKey

IVMDHVYKPFWOBS-UHFFFAOYSA-N

Compound name

[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl] 2-(3,4-dimethoxyanilino)acetate

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]+	526.24088	226.2
[M+Na]+	548.22282	235.8
[M-H]-	524.22632	231.0
[M+NH4]+	543.26742	228.1
[M+K]+	564.19676	230.1
[M+H-H2O]+	508.23086	215.0
[M+HCOO]-	570.23180	242.2
[M+CH3COO]-	584.24745	248.6
[M+Na-2H]-	546.20827	222.4
[M]+	525.23305	237.2
[M]-	525.23415	237.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.24088

226.2

[M+Na]+

548.22282

235.8

[M-H]-

524.22632

231.0

[M+NH4]+

543.26742

228.1

[M+K]+

564.19676

230.1

[M+H-H2O]+

508.23086

215.0

[M+HCOO]-

570.23180

242.2

[M+CH3COO]-

584.24745

248.6

[M+Na-2H]-

546.20827

222.4

[M]+

525.23305

237.2

[M]-

525.23415

237.2

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

As101

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe