PubChemLite - Schembl6795788 (C29H26Cl3N5O3)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=CC(=CC(=C21)C#CCN3C=NC(=C3Cl)Cl)CN4CCOCC4)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C29H26Cl3N5O3/c1-35-17-24(29(39)33-15-19-4-6-22(30)7-5-19)26(38)23-14-20(16-36-9-11-40-12-10-36)13-21(25(23)35)3-2-8-37-18-34-27(31)28(37)32/h4-7,13-14,17-18H,8-12,15-16H2,1H3,(H,33,39)

InChIKey

ZRGCVFFOPWYAGJ-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-8-[3-(4,5-dichloroimidazol-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]+	598.11738	235.8
[M+Na]+	620.09932	246.4
[M-H]-	596.10282	237.7
[M+NH4]+	615.14392	234.9
[M+K]+	636.07326	235.0
[M+H-H2O]+	580.10736	216.3
[M+HCOO]-	642.10830	230.1
[M+CH3COO]-	656.12395	238.0
[M+Na-2H]-	618.08477	229.1
[M]+	597.10955	234.6
[M]-	597.11065	234.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.11738

235.8

[M+Na]+

620.09932

246.4

[M-H]-

596.10282

237.7

[M+NH4]+

615.14392

234.9

[M+K]+

636.07326

235.0

[M+H-H2O]+

580.10736

216.3

[M+HCOO]-

642.10830

230.1

[M+CH3COO]-

656.12395

238.0

[M+Na-2H]-

618.08477

229.1

[M]+

597.10955

234.6

[M]-

597.11065

234.6

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

Schembl6795788

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe