PubChemLite - 165898-60-2 (C30H33N7O3)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C(=O)N(C1=O)C)N3C=CC(=O)N(C3=N2)CCCN4CCN(CC4)C(C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C30H33N7O3/c1-32-27-26(28(39)33(2)30(32)40)37-17-14-24(38)36(29(37)31-27)16-9-15-34-18-20-35(21-19-34)25(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-8,10-14,17,25H,9,15-16,18-21H2,1-2H3

InChIKey

OSPSDMZDIBJPHJ-UHFFFAOYSA-N

Compound name

9-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,8-trione

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]+	540.27175	238.2
[M+Na]+	562.25369	246.4
[M-H]-	538.25719	243.6
[M+NH4]+	557.29829	236.3
[M+K]+	578.22763	235.9
[M+H-H2O]+	522.26173	221.8
[M+HCOO]-	584.26267	245.7
[M+CH3COO]-	598.27832	242.0
[M+Na-2H]-	560.23914	235.2
[M]+	539.26392	239.3
[M]-	539.26502	239.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.27175

238.2

[M+Na]+

562.25369

246.4

[M-H]-

538.25719

243.6

[M+NH4]+

557.29829

236.3

[M+K]+

578.22763

235.9

[M+H-H2O]+

522.26173

221.8

[M+HCOO]-

584.26267

245.7

[M+CH3COO]-

598.27832

242.0

[M+Na-2H]-

560.23914

235.2

[M]+

539.26392

239.3

[M]-

539.26502

239.3

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

165898-60-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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