PubChemLite - Schembl6793742 (C30H33ClN4O4)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=CC(=CC(=C21)C#CCN3CCC(C3)O)CN4CCOCC4)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C30H33ClN4O4/c1-33-20-27(30(38)32-17-21-4-6-24(31)7-5-21)29(37)26-16-22(18-35-11-13-39-14-12-35)15-23(28(26)33)3-2-9-34-10-8-25(36)19-34/h4-7,15-16,20,25,36H,8-14,17-19H2,1H3,(H,32,38)

InChIKey

KVWPVZONWRAHLF-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-8-[3-(3-hydroxypyrrolidin-1-yl)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]+	549.22634	232.1
[M+Na]+	571.20828	238.9
[M-H]-	547.21178	235.1
[M+NH4]+	566.25288	232.3
[M+K]+	587.18222	227.6
[M+H-H2O]+	531.21632	213.5
[M+HCOO]-	593.21726	231.9
[M+CH3COO]-	607.23291	234.2
[M+Na-2H]-	569.19373	224.7
[M]+	548.21851	224.9
[M]-	548.21961	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.22634

232.1

[M+Na]+

571.20828

238.9

[M-H]-

547.21178

235.1

[M+NH4]+

566.25288

232.3

[M+K]+

587.18222

227.6

[M+H-H2O]+

531.21632

213.5

[M+HCOO]-

593.21726

231.9

[M+CH3COO]-

607.23291

234.2

[M+Na-2H]-

569.19373

224.7

[M]+

548.21851

224.9

[M]-

548.21961

224.9

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

Schembl6793742

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe