PubChemLite - Schembl6800416 (C30H35ClN4O5)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=CC(=CC(=C21)C#CCN(C)CC(CO)O)CN3CCOCC3)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C30H35ClN4O5/c1-33(18-25(37)20-36)9-3-4-23-14-22(17-35-10-12-40-13-11-35)15-26-28(23)34(2)19-27(29(26)38)30(39)32-16-21-5-7-24(31)8-6-21/h5-8,14-15,19,25,36-37H,9-13,16-18,20H2,1-2H3,(H,32,39)

InChIKey

WZDNQHUHVQSJHR-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-8-[3-[2,3-dihydroxypropyl(methyl)amino]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]+	567.23688	236.5
[M+Na]+	589.21882	241.5
[M-H]-	565.22232	238.3
[M+NH4]+	584.26342	235.6
[M+K]+	605.19276	233.6
[M+H-H2O]+	549.22686	219.0
[M+HCOO]-	611.22780	237.9
[M+CH3COO]-	625.24345	257.1
[M+Na-2H]-	587.20427	231.5
[M]+	566.22905	232.6
[M]-	566.23015	232.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.23688

236.5

[M+Na]+

589.21882

241.5

[M-H]-

565.22232

238.3

[M+NH4]+

584.26342

235.6

[M+K]+

605.19276

233.6

[M+H-H2O]+

549.22686

219.0

[M+HCOO]-

611.22780

237.9

[M+CH3COO]-

625.24345

257.1

[M+Na-2H]-

587.20427

231.5

[M]+

566.22905

232.6

[M]-

566.23015

232.6

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

Schembl6800416

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe