PubChemLite - 19977-09-4 (C28H32N6O4)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN3CCN(CC3)CC4=CC=CC=C4)OC(=O)C5=CC=CC=C5

InChI

InChI=1S/C28H32N6O4/c1-30-25-24(26(35)31(2)28(30)37)34(20-29-25)19-23(38-27(36)22-11-7-4-8-12-22)18-33-15-13-32(14-16-33)17-21-9-5-3-6-10-21/h3-12,20,23H,13-19H2,1-2H3

InChIKey

NQHSINYNYSHERB-UHFFFAOYSA-N

Compound name

[1-(4-benzylpiperazin-1-yl)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl] benzoate

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]+	517.25578	226.8
[M+Na]+	539.23772	232.9
[M-H]-	515.24122	232.5
[M+NH4]+	534.28232	226.1
[M+K]+	555.21166	225.1
[M+H-H2O]+	499.24576	211.7
[M+HCOO]-	561.24670	236.7
[M+CH3COO]-	575.26235	231.5
[M+Na-2H]-	537.22317	223.7
[M]+	516.24795	228.6
[M]-	516.24905	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.25578

226.8

[M+Na]+

539.23772

232.9

[M-H]-

515.24122

232.5

[M+NH4]+

534.28232

226.1

[M+K]+

555.21166

225.1

[M+H-H2O]+

499.24576

211.7

[M+HCOO]-

561.24670

236.7

[M+CH3COO]-

575.26235

231.5

[M+Na-2H]-

537.22317

223.7

[M]+

516.24795

228.6

[M]-

516.24905

228.6

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

19977-09-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe