PubChemLite - Chembl571500 (C30H21ClN2O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)NC(=O)C2=CC=C(C=C2)C3=CC4=CC=CC=C4OC3=O)NC(=O)C5=CC=CC=C5Cl

InChI

InChI=1S/C30H21ClN2O5/c1-37-27-17-21(14-15-25(27)33-29(35)22-7-3-4-8-24(22)31)32-28(34)19-12-10-18(11-13-19)23-16-20-6-2-5-9-26(20)38-30(23)36/h2-17H,1H3,(H,32,34)(H,33,35)

InChIKey

XQGRLBREQBQTBH-UHFFFAOYSA-N

Compound name

2-chloro-N-[2-methoxy-4-[[4-(2-oxochromen-3-yl)benzoyl]amino]phenyl]benzamide

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]+	525.12118	227.5
[M+Na]+	547.10312	234.4
[M-H]-	523.10662	241.4
[M+NH4]+	542.14772	231.9
[M+K]+	563.07706	229.6
[M+H-H2O]+	507.11116	215.1
[M+HCOO]-	569.11210	243.7
[M+CH3COO]-	583.12775	235.2
[M+Na-2H]-	545.08857	229.4
[M]+	524.11335	232.9
[M]-	524.11445	232.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.12118

227.5

[M+Na]+

547.10312

234.4

[M-H]-

523.10662

241.4

[M+NH4]+

542.14772

231.9

[M+K]+

563.07706

229.6

[M+H-H2O]+

507.11116

215.1

[M+HCOO]-

569.11210

243.7

[M+CH3COO]-

583.12775

235.2

[M+Na-2H]-

545.08857

229.4

[M]+

524.11335

232.9

[M]-

524.11445

232.9

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

Chembl571500

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe