PubChemLite - V2br6ud7ve (C35H44N8)

Structural Information

Molecular Formula

SMILES

CN(C1CCN(CC1)CC2=CC=CC=C2)C3=NC=C(C=N3)CC4=CN=C(N=C4)N(C)C5CCN(CC5)CC6=CC=CC=C6

InChI

InChI=1S/C35H44N8/c1-40(32-13-17-42(18-14-32)26-28-9-5-3-6-10-28)34-36-22-30(23-37-34)21-31-24-38-35(39-25-31)41(2)33-15-19-43(20-16-33)27-29-11-7-4-8-12-29/h3-12,22-25,32-33H,13-21,26-27H2,1-2H3

InChIKey

PQGBSUMSPYTOOR-UHFFFAOYSA-N

Compound name

N-(1-benzylpiperidin-4-yl)-5-[[2-[(1-benzylpiperidin-4-yl)-methylamino]pyrimidin-5-yl]methyl]-N-methylpyrimidin-2-amine

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]+	577.37618	240.4
[M+Na]+	599.35812	237.9
[M-H]-	575.36162	248.8
[M+NH4]+	594.40272	233.1
[M+K]+	615.33206	228.5
[M+H-H2O]+	559.36616	219.8
[M+HCOO]-	621.36710	247.3
[M+CH3COO]-	635.38275	240.6
[M+Na-2H]-	597.34357	239.2
[M]+	576.36835	231.7
[M]-	576.36945	231.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.37618

240.4

[M+Na]+

599.35812

237.9

[M-H]-

575.36162

248.8

[M+NH4]+

594.40272

233.1

[M+K]+

615.33206

228.5

[M+H-H2O]+

559.36616

219.8

[M+HCOO]-

621.36710

247.3

[M+CH3COO]-

635.38275

240.6

[M+Na-2H]-

597.34357

239.2

[M]+

576.36835

231.7

[M]-

576.36945

231.7

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

V2br6ud7ve

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe