PubChemLite - Schembl6700649 (C30H36ClN5O4)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)CC2CN3C=C(C(=O)C4=C3C(=CC(=C4)CN5CCOCC5)O2)C(=O)NCC6=CC=C(C=C6)Cl

InChI

InChI=1S/C30H36ClN5O4/c1-33-6-8-34(9-7-33)18-24-19-36-20-26(30(38)32-16-21-2-4-23(31)5-3-21)29(37)25-14-22(15-27(40-24)28(25)36)17-35-10-12-39-13-11-35/h2-5,14-15,20,24H,6-13,16-19H2,1H3,(H,32,38)

InChIKey

PXBWAXUSAAFALR-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-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]+	566.25288	240.7
[M+Na]+	588.23482	242.6
[M-H]-	564.23832	246.8
[M+NH4]+	583.27942	237.5
[M+K]+	604.20876	237.2
[M+H-H2O]+	548.24286	224.0
[M+HCOO]-	610.24380	238.3
[M+CH3COO]-	624.25945	242.4
[M+Na-2H]-	586.22027	237.4
[M]+	565.24505	238.1
[M]-	565.24615	238.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.25288

240.7

[M+Na]+

588.23482

242.6

[M-H]-

564.23832

246.8

[M+NH4]+

583.27942

237.5

[M+K]+

604.20876

237.2

[M+H-H2O]+

548.24286

224.0

[M+HCOO]-

610.24380

238.3

[M+CH3COO]-

624.25945

242.4

[M+Na-2H]-

586.22027

237.4

[M]+

565.24505

238.1

[M]-

565.24615

238.1

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

Schembl6700649

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe