PubChemLite - Chembl282474 (C40H36N4O7S2)

Structural Information

Molecular Formula

SMILES

CCC(C1=CC(=CC=C1)NS(=O)(=O)C2=CC=CC3=C2N=CC=C3)C4=C(CC(OC4=O)(CC)C5=CC(=CC=C5)NS(=O)(=O)C6=CC=CC7=C6N=CC=C7)O

InChI

InChI=1S/C40H36N4O7S2/c1-3-32(28-13-5-17-30(23-28)43-52(47,48)34-19-6-11-26-14-9-21-41-37(26)34)36-33(45)25-40(4-2,51-39(36)46)29-16-8-18-31(24-29)44-53(49,50)35-20-7-12-27-15-10-22-42-38(27)35/h5-24,32,43-45H,3-4,25H2,1-2H3

InChIKey

HANVMBBQHXAETN-UHFFFAOYSA-N

Compound name

N-[3-[1-[2-ethyl-4-hydroxy-6-oxo-2-[3-(quinolin-8-ylsulfonylamino)phenyl]-3H-pyran-5-yl]propyl]phenyl]quinoline-8-sulfonamide

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]+	749.20978	262.8
[M+Na]+	771.19172	265.8
[M-H]-	747.19522	273.1
[M+NH4]+	766.23632	256.4
[M+K]+	787.16566	261.8
[M+H-H2O]+	731.19976	249.2
[M+HCOO]-	793.20070	264.9
[M+CH3COO]-	807.21635	264.0
[M+Na-2H]-	769.17717	273.0
[M]+	748.20195	266.6
[M]-	748.20305	266.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

749.20978

262.8

[M+Na]+

771.19172

265.8

[M-H]-

747.19522

273.1

[M+NH4]+

766.23632

256.4

[M+K]+

787.16566

261.8

[M+H-H2O]+

731.19976

249.2

[M+HCOO]-

793.20070

264.9

[M+CH3COO]-

807.21635

264.0

[M+Na-2H]-

769.17717

273.0

[M]+

748.20195

266.6

[M]-

748.20305

266.6

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

Chembl282474

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe