PubChemLite - Schembl6696568 (C31H32ClN5O4)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC3=C4C(=C2)OC(CN4C=C(C3=O)C(=O)NCC5=CC=C(C=C5)Cl)CNCC6=CC=NC=C6

InChI

InChI=1S/C31H32ClN5O4/c32-24-3-1-21(2-4-24)16-35-31(39)27-20-37-19-25(17-34-15-22-5-7-33-8-6-22)41-28-14-23(13-26(29(28)37)30(27)38)18-36-9-11-40-12-10-36/h1-8,13-14,20,25,34H,9-12,15-19H2,(H,35,39)

InChIKey

PNESAPSFXHEMQW-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-7-(morpholin-4-ylmethyl)-10-oxo-3-[(pyridin-4-ylmethylamino)methyl]-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]+	574.22158	238.6
[M+Na]+	596.20352	241.3
[M-H]-	572.20702	246.7
[M+NH4]+	591.24812	236.2
[M+K]+	612.17746	236.0
[M+H-H2O]+	556.21156	222.5
[M+HCOO]-	618.21250	242.6
[M+CH3COO]-	632.22815	241.6
[M+Na-2H]-	594.18897	239.9
[M]+	573.21375	239.3
[M]-	573.21485	239.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.22158

238.6

[M+Na]+

596.20352

241.3

[M-H]-

572.20702

246.7

[M+NH4]+

591.24812

236.2

[M+K]+

612.17746

236.0

[M+H-H2O]+

556.21156

222.5

[M+HCOO]-

618.21250

242.6

[M+CH3COO]-

632.22815

241.6

[M+Na-2H]-

594.18897

239.9

[M]+

573.21375

239.3

[M]-

573.21485

239.3

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

Schembl6696568

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe