PubChemLite - Schembl6706361 (C31H35ClN4O4)

Structural Information

Molecular Formula

SMILES

C1COCCN1CCCC2=CC3=C4N2C=C(C(=O)C4=CC(=C3)CN5CCOCC5)C(=O)NCC6=CC=C(C=C6)Cl

InChI

InChI=1S/C31H35ClN4O4/c32-25-5-3-22(4-6-25)19-33-31(38)28-21-36-26(2-1-7-34-8-12-39-13-9-34)18-24-16-23(17-27(29(24)36)30(28)37)20-35-10-14-40-15-11-35/h3-6,16-18,21H,1-2,7-15,19-20H2,(H,33,38)

InChIKey

ALPSJRXTYGGAGI-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-2-(3-morpholin-4-ylpropyl)-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]+	563.24198	237.2
[M+Na]+	585.22392	240.7
[M-H]-	561.22742	246.1
[M+NH4]+	580.26852	237.8
[M+K]+	601.19786	235.1
[M+H-H2O]+	545.23196	223.0
[M+HCOO]-	607.23290	241.1
[M+CH3COO]-	621.24855	241.2
[M+Na-2H]-	583.20937	234.1
[M]+	562.23415	239.4
[M]-	562.23525	239.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.24198

237.2

[M+Na]+

585.22392

240.7

[M-H]-

561.22742

246.1

[M+NH4]+

580.26852

237.8

[M+K]+

601.19786

235.1

[M+H-H2O]+

545.23196

223.0

[M+HCOO]-

607.23290

241.1

[M+CH3COO]-

621.24855

241.2

[M+Na-2H]-

583.20937

234.1

[M]+

562.23415

239.4

[M]-

562.23525

239.4

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

Schembl6706361

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe