PubChemLite - Schembl6693242 (C29H26ClN3O5)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)NCC4=CC=C(C=C4)Cl)C5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C29H26ClN3O5/c30-21-4-1-19(2-5-21)15-31-29(35)24-17-33(22-6-8-26-27(14-22)38-18-37-26)25-7-3-20(13-23(25)28(24)34)16-32-9-11-36-12-10-32/h1-8,13-14,17H,9-12,15-16,18H2,(H,31,35)

InChIKey

NXTDOCUMJDWNAN-UHFFFAOYSA-N

Compound name

1-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)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]+	532.16338	228.6
[M+Na]+	554.14532	234.5
[M-H]-	530.14882	241.1
[M+NH4]+	549.18992	230.3
[M+K]+	570.11926	230.9
[M+H-H2O]+	514.15336	216.1
[M+HCOO]-	576.15430	235.2
[M+CH3COO]-	590.16995	234.7
[M+Na-2H]-	552.13077	227.3
[M]+	531.15555	231.6
[M]-	531.15665	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.16338

228.6

[M+Na]+

554.14532

234.5

[M-H]-

530.14882

241.1

[M+NH4]+

549.18992

230.3

[M+K]+

570.11926

230.9

[M+H-H2O]+

514.15336

216.1

[M+HCOO]-

576.15430

235.2

[M+CH3COO]-

590.16995

234.7

[M+Na-2H]-

552.13077

227.3

[M]+

531.15555

231.6

[M]-

531.15665

231.6

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

Schembl6693242

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe