PubChemLite - 90749-48-7 (C32H44N6O2)

Structural Information

Molecular Formula

SMILES

CCN(CCC1=NC2=C(N1C)C(=O)N(C(=O)N2CC(C)C)C)CCN(CC)C(C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C32H44N6O2/c1-7-36(21-22-37(8-2)28(25-15-11-9-12-16-25)26-17-13-10-14-18-26)20-19-27-33-30-29(34(27)5)31(39)35(6)32(40)38(30)23-24(3)4/h9-18,24,28H,7-8,19-23H2,1-6H3

InChIKey

SUSVKCPQLJEIOK-UHFFFAOYSA-N

Compound name

8-[2-[2-[benzhydryl(ethyl)amino]ethyl-ethylamino]ethyl]-1,7-dimethyl-3-(2-methylpropyl)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]+	545.35988	240.7
[M+Na]+	567.34182	245.5
[M-H]-	543.34532	248.7
[M+NH4]+	562.38642	243.4
[M+K]+	583.31576	239.7
[M+H-H2O]+	527.34986	226.7
[M+HCOO]-	589.35080	257.9
[M+CH3COO]-	603.36645	265.8
[M+Na-2H]-	565.32727	236.7
[M]+	544.35205	249.4
[M]-	544.35315	249.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.35988

240.7

[M+Na]+

567.34182

245.5

[M-H]-

543.34532

248.7

[M+NH4]+

562.38642

243.4

[M+K]+

583.31576

239.7

[M+H-H2O]+

527.34986

226.7

[M+HCOO]-

589.35080

257.9

[M+CH3COO]-

603.36645

265.8

[M+Na-2H]-

565.32727

236.7

[M]+

544.35205

249.4

[M]-

544.35315

249.4

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

90749-48-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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