PubChemLite - Schembl6795672 (C31H35ClN4O4)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=CC(=CC(=C21)C#CCN3CCC(CC3)O)CN4CCOCC4)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C31H35ClN4O4/c1-34-21-28(31(39)33-19-22-4-6-25(32)7-5-22)30(38)27-18-23(20-36-13-15-40-16-14-36)17-24(29(27)34)3-2-10-35-11-8-26(37)9-12-35/h4-7,17-18,21,26,37H,8-16,19-20H2,1H3,(H,33,39)

InChIKey

ZOGKFJZEKLAULV-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-8-[3-(4-hydroxypiperidin-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]+	563.24198	235.0
[M+Na]+	585.22392	240.6
[M-H]-	561.22742	237.0
[M+NH4]+	580.26852	232.8
[M+K]+	601.19786	229.4
[M+H-H2O]+	545.23196	215.2
[M+HCOO]-	607.23290	232.4
[M+CH3COO]-	621.24855	236.0
[M+Na-2H]-	583.20937	229.1
[M]+	562.23415	226.0
[M]-	562.23525	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.24198

235.0

[M+Na]+

585.22392

240.6

[M-H]-

561.22742

237.0

[M+NH4]+

580.26852

232.8

[M+K]+

601.19786

229.4

[M+H-H2O]+

545.23196

215.2

[M+HCOO]-

607.23290

232.4

[M+CH3COO]-

621.24855

236.0

[M+Na-2H]-

583.20937

229.1

[M]+

562.23415

226.0

[M]-

562.23525

226.0

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

Schembl6795672

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe