PubChemLite - 90749-60-3 (C31H40N6O2)

Structural Information

Molecular Formula

SMILES

CCN1C(=O)C2=C(N=C(N2)CCCN3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)N(C1=O)CC(C)C

InChI

InChI=1S/C31H40N6O2/c1-4-36-30(38)27-29(37(31(36)39)22-23(2)3)33-26(32-27)16-11-17-34-18-20-35(21-19-34)28(24-12-7-5-8-13-24)25-14-9-6-10-15-25/h5-10,12-15,23,28H,4,11,16-22H2,1-3H3,(H,32,33)

InChIKey

BOUQMVMXAQIGHY-UHFFFAOYSA-N

Compound name

8-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1-ethyl-3-(2-methylpropyl)-7H-purine-2,6-dione

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]+	529.32858	234.6
[M+Na]+	551.31052	239.2
[M-H]-	527.31402	238.4
[M+NH4]+	546.35512	233.1
[M+K]+	567.28446	229.1
[M+H-H2O]+	511.31856	219.5
[M+HCOO]-	573.31950	241.6
[M+CH3COO]-	587.33515	237.7
[M+Na-2H]-	549.29597	229.4
[M]+	528.32075	233.8
[M]-	528.32185	233.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.32858

234.6

[M+Na]+

551.31052

239.2

[M-H]-

527.31402

238.4

[M+NH4]+

546.35512

233.1

[M+K]+

567.28446

229.1

[M+H-H2O]+

511.31856

219.5

[M+HCOO]-

573.31950

241.6

[M+CH3COO]-

587.33515

237.7

[M+Na-2H]-

549.29597

229.4

[M]+

528.32075

233.8

[M]-

528.32185

233.8

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

90749-60-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe