PubChemLite - Schembl6792779 (C29H33ClN4O4)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=CC(=CC(=C21)C#CCN(C)CCO)CN3CCOCC3)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C29H33ClN4O4/c1-32(10-13-35)9-3-4-23-16-22(19-34-11-14-38-15-12-34)17-25-27(23)33(2)20-26(28(25)36)29(37)31-18-21-5-7-24(30)8-6-21/h5-8,16-17,20,35H,9-15,18-19H2,1-2H3,(H,31,37)

InChIKey

UIYLHDWLEFCUHE-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-8-[3-[2-hydroxyethyl(methyl)amino]prop-1-ynyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-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]+	537.22634	231.1
[M+Na]+	559.20828	237.6
[M-H]-	535.21178	234.1
[M+NH4]+	554.25288	232.1
[M+K]+	575.18222	228.8
[M+H-H2O]+	519.21632	213.1
[M+HCOO]-	581.21726	234.8
[M+CH3COO]-	595.23291	253.4
[M+Na-2H]-	557.19373	227.4
[M]+	536.21851	227.6
[M]-	536.21961	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.22634

231.1

[M+Na]+

559.20828

237.6

[M-H]-

535.21178

234.1

[M+NH4]+

554.25288

232.1

[M+K]+

575.18222

228.8

[M+H-H2O]+

519.21632

213.1

[M+HCOO]-

581.21726

234.8

[M+CH3COO]-

595.23291

253.4

[M+Na-2H]-

557.19373

227.4

[M]+

536.21851

227.6

[M]-

536.21961

227.6

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

Schembl6792779

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe