PubChemLite - Schembl6706701 (C31H36ClN5O3)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)CCC2=CC3=C4N2C=C(C(=O)C4=CC(=C3)CN5CCOCC5)C(=O)NCC6=CC=C(C=C6)Cl

InChI

InChI=1S/C31H36ClN5O3/c1-34-8-10-35(11-9-34)7-6-26-18-24-16-23(20-36-12-14-40-15-13-36)17-27-29(24)37(26)21-28(30(27)38)31(39)33-19-22-2-4-25(32)5-3-22/h2-5,16-18,21H,6-15,19-20H2,1H3,(H,33,39)

InChIKey

COSNFHMWQAKQFC-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-[2-(4-methylpiperazin-1-yl)ethyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide

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]+	562.25798	238.7
[M+Na]+	584.23992	242.9
[M-H]-	560.24342	245.9
[M+NH4]+	579.28452	239.5
[M+K]+	600.21386	235.2
[M+H-H2O]+	544.24796	223.7
[M+HCOO]-	606.24890	242.0
[M+CH3COO]-	620.26455	242.2
[M+Na-2H]-	582.22537	234.6
[M]+	561.25015	239.7
[M]-	561.25125	239.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.25798

238.7

[M+Na]+

584.23992

242.9

[M-H]-

560.24342

245.9

[M+NH4]+

579.28452

239.5

[M+K]+

600.21386

235.2

[M+H-H2O]+

544.24796

223.7

[M+HCOO]-

606.24890

242.0

[M+CH3COO]-

620.26455

242.2

[M+Na-2H]-

582.22537

234.6

[M]+

561.25015

239.7

[M]-

561.25125

239.7

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

Schembl6706701

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe