PubChemLite - Schembl6802342 (C32H37ClN4O4)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=CC(=CC(=C21)C#CCN3CCCC(C3)CO)CN4CCOCC4)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C32H37ClN4O4/c1-35-21-29(32(40)34-18-23-6-8-27(33)9-7-23)31(39)28-17-25(20-37-12-14-41-15-13-37)16-26(30(28)35)5-3-11-36-10-2-4-24(19-36)22-38/h6-9,16-17,21,24,38H,2,4,10-15,18-20,22H2,1H3,(H,34,40)

InChIKey

ZBAWVIILDZKQQK-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-8-[3-[3-(hydroxymethyl)piperidin-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]+	577.25758	238.3
[M+Na]+	599.23952	243.5
[M-H]-	575.24302	240.2
[M+NH4]+	594.28412	235.6
[M+K]+	615.21346	232.1
[M+H-H2O]+	559.24756	218.4
[M+HCOO]-	621.24850	235.5
[M+CH3COO]-	635.26415	238.9
[M+Na-2H]-	597.22497	232.1
[M]+	576.24975	229.6
[M]-	576.25085	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.25758

238.3

[M+Na]+

599.23952

243.5

[M-H]-

575.24302

240.2

[M+NH4]+

594.28412

235.6

[M+K]+

615.21346

232.1

[M+H-H2O]+

559.24756

218.4

[M+HCOO]-

621.24850

235.5

[M+CH3COO]-

635.26415

238.9

[M+Na-2H]-

597.22497

232.1

[M]+

576.24975

229.6

[M]-

576.25085

229.6

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

Schembl6802342

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe