90749-51-2 (C30H38N6O2)

Structural Information

Molecular Formula

SMILES

CCCN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CCCN3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)C

InChI

InChI=1S/C30H38N6O2/c1-4-17-36-28-27(29(37)33(3)30(36)38)32(2)25(31-28)16-11-18-34-19-21-35(22-20-34)26(23-12-7-5-8-13-23)24-14-9-6-10-15-24/h5-10,12-15,26H,4,11,16-22H2,1-3H3

InChIKey

AVSSYSVAHFNQOC-UHFFFAOYSA-N

Compound name

8-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1,7-dimethyl-3-propylpurine-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]+	515.312876	233.9
[M+Na]+	537.294818	240.6
[M-H]-	513.298324	239.2
[M+NH4]+	532.339423	233.9
[M+K]+	553.268758	230.7
[M+H-H2O]+	497.302860	218.2
[M+HCOO]-	559.303801	243.4
[M+CH3COO]-	573.319451	238.2
[M+Na-2H]-	535.280266	229.2
[M]+	514.30505142	235.2
[M]-	514.30614858	235.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.312876

233.9

[M+Na]+

537.294818

240.6

[M-H]-

513.298324

239.2

[M+NH4]+

532.339423

233.9

[M+K]+

553.268758

230.7

[M+H-H2O]+

497.302860

218.2

[M+HCOO]-

559.303801

243.4

[M+CH3COO]-

573.319451

238.2

[M+Na-2H]-

535.280266

229.2

[M]+

514.30505142

235.2

[M]-

514.30614858

235.2

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

90749-51-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe