PubChemLite - 90749-54-5 (C31H39N5O3)

Structural Information

Molecular Formula

SMILES

CC(C)CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CCN3CCC(CC3)OC(C4=CC=CC=C4)C5=CC=CC=C5)C

InChI

InChI=1S/C31H39N5O3/c1-22(2)21-36-29-27(30(37)34(4)31(36)38)33(3)26(32-29)17-20-35-18-15-25(16-19-35)39-28(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,22,25,28H,15-21H2,1-4H3

InChIKey

WFIKRDWPITTWNE-UHFFFAOYSA-N

Compound name

8-[2-(4-benzhydryloxypiperidin-1-yl)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]+	530.31258	234.9
[M+Na]+	552.29452	240.4
[M-H]-	528.29802	241.5
[M+NH4]+	547.33912	235.4
[M+K]+	568.26846	232.3
[M+H-H2O]+	512.30256	220.0
[M+HCOO]-	574.30350	244.7
[M+CH3COO]-	588.31915	239.4
[M+Na-2H]-	550.27997	229.1
[M]+	529.30475	237.0
[M]-	529.30585	237.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.31258

234.9

[M+Na]+

552.29452

240.4

[M-H]-

528.29802

241.5

[M+NH4]+

547.33912

235.4

[M+K]+

568.26846

232.3

[M+H-H2O]+

512.30256

220.0

[M+HCOO]-

574.30350

244.7

[M+CH3COO]-

588.31915

239.4

[M+Na-2H]-

550.27997

229.1

[M]+

529.30475

237.0

[M]-

529.30585

237.0

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

90749-54-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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