PubChemLite - N-[(4-chlorophenyl)methyl]-(morpholinomethyl)-oxo-(3-pyridyl)[?]carboxamide (C29H27ClN4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H27ClN4O4/c30-22-5-3-19(4-6-22)14-32-29(36)24-17-34-18-26(21-2-1-7-31-15-21)38-25-13-20(12-23(27(25)34)28(24)35)16-33-8-10-37-11-9-33/h1-7,12-13,15,17,26H,8-11,14,16,18H2,(H,32,36)

InChIKey

NYWRZORVBZUJAA-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-7-(morpholin-4-ylmethyl)-10-oxo-3-pyridin-3-yl-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]+	531.17934	229.0
[M+Na]+	553.16128	233.6
[M-H]-	529.16478	237.7
[M+NH4]+	548.20588	228.7
[M+K]+	569.13522	228.3
[M+H-H2O]+	513.16932	213.3
[M+HCOO]-	575.17026	232.6
[M+CH3COO]-	589.18591	233.3
[M+Na-2H]-	551.14673	230.1
[M]+	530.17151	229.5
[M]-	530.17261	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.17934

229.0

[M+Na]+

553.16128

233.6

[M-H]-

529.16478

237.7

[M+NH4]+

548.20588

228.7

[M+K]+

569.13522

228.3

[M+H-H2O]+

513.16932

213.3

[M+HCOO]-

575.17026

232.6

[M+CH3COO]-

589.18591

233.3

[M+Na-2H]-

551.14673

230.1

[M]+

530.17151

229.5

[M]-

530.17261

229.5

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

N-[(4-chlorophenyl)methyl]-(morpholinomethyl)-oxo-(3-pyridyl)[?]carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe