PubChemLite - Brn 5685966 (C29H34F2N6O2)

Structural Information

Molecular Formula

SMILES

CC(C)CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CCN3CCN(CC3)C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F

InChI

InChI=1S/C29H34F2N6O2/c1-19(2)18-37-27-25(28(38)34(3)29(37)39)32-24(33-27)12-13-35-14-16-36(17-15-35)26(20-4-8-22(30)9-5-20)21-6-10-23(31)11-7-21/h4-11,19,26H,12-18H2,1-3H3,(H,32,33)

InChIKey

MTVINMRLHMQUTA-UHFFFAOYSA-N

Compound name

8-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]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]+	537.27838	235.5
[M+Na]+	559.26032	242.9
[M-H]-	535.26382	237.8
[M+NH4]+	554.30492	234.2
[M+K]+	575.23426	232.1
[M+H-H2O]+	519.26836	219.4
[M+HCOO]-	581.26930	241.0
[M+CH3COO]-	595.28495	238.8
[M+Na-2H]-	557.24577	228.3
[M]+	536.27055	233.3
[M]-	536.27165	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.27838

235.5

[M+Na]+

559.26032

242.9

[M-H]-

535.26382

237.8

[M+NH4]+

554.30492

234.2

[M+K]+

575.23426

232.1

[M+H-H2O]+

519.26836

219.4

[M+HCOO]-

581.26930

241.0

[M+CH3COO]-

595.28495

238.8

[M+Na-2H]-

557.24577

228.3

[M]+

536.27055

233.3

[M]-

536.27165

233.3

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

Brn 5685966

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe