PubChemLite - 90749-47-6 (C31H42N6O2)

Structural Information

Molecular Formula

SMILES

CCN(CCC1=NC2=C(N1)C(=O)N(C(=O)N2CC(C)C)C)CCN(CC)C(C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C31H42N6O2/c1-6-35(19-18-26-32-27-29(33-26)37(22-23(3)4)31(39)34(5)30(27)38)20-21-36(7-2)28(24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-17,23,28H,6-7,18-22H2,1-5H3,(H,32,33)

InChIKey

DGBXHSJDUHTFQX-UHFFFAOYSA-N

Compound name

8-[2-[2-[benzhydryl(ethyl)amino]ethyl-ethylamino]ethyl]-1-methyl-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]+	531.34418	234.9
[M+Na]+	553.32612	238.9
[M-H]-	529.32962	241.5
[M+NH4]+	548.37072	237.3
[M+K]+	569.30006	232.6
[M+H-H2O]+	513.33416	221.3
[M+HCOO]-	575.33510	251.1
[M+CH3COO]-	589.35075	259.6
[M+Na-2H]-	551.31157	232.0
[M]+	530.33635	241.2
[M]-	530.33745	241.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.34418

234.9

[M+Na]+

553.32612

238.9

[M-H]-

529.32962

241.5

[M+NH4]+

548.37072

237.3

[M+K]+

569.30006

232.6

[M+H-H2O]+

513.33416

221.3

[M+HCOO]-

575.33510

251.1

[M+CH3COO]-

589.35075

259.6

[M+Na-2H]-

551.31157

232.0

[M]+

530.33635

241.2

[M]-

530.33745

241.2

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

90749-47-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe