PubChemLite - Schembl6802100 (C29H28ClN5O3)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=CC(=CC(=C21)C#CCN3C=CN=C3)CN4CCOCC4)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C29H28ClN5O3/c1-33-19-26(29(37)32-17-21-4-6-24(30)7-5-21)28(36)25-16-22(18-34-11-13-38-14-12-34)15-23(27(25)33)3-2-9-35-10-8-31-20-35/h4-8,10,15-16,19-20H,9,11-14,17-18H2,1H3,(H,32,37)

InChIKey

UDGHVURPBHORHE-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-8-(3-imidazol-1-ylprop-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]+	530.19533	227.7
[M+Na]+	552.17727	236.7
[M-H]-	528.18077	230.7
[M+NH4]+	547.22187	227.5
[M+K]+	568.15121	225.0
[M+H-H2O]+	512.18531	207.2
[M+HCOO]-	574.18625	230.9
[M+CH3COO]-	588.20190	230.8
[M+Na-2H]-	550.16272	223.4
[M]+	529.18750	223.7
[M]-	529.18860	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.19533

227.7

[M+Na]+

552.17727

236.7

[M-H]-

528.18077

230.7

[M+NH4]+

547.22187

227.5

[M+K]+

568.15121

225.0

[M+H-H2O]+

512.18531

207.2

[M+HCOO]-

574.18625

230.9

[M+CH3COO]-

588.20190

230.8

[M+Na-2H]-

550.16272

223.4

[M]+

529.18750

223.7

[M]-

529.18860

223.7

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

Schembl6802100

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe