PubChemLite - N-[3-[cyclopropyl(4-hydroxy-7-methoxy-2-oxo-2h-1-benzopyran-3-yl)methyl]phenyl]-4-cyanobenzenesulfonamide (C27H22N2O6S)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=C1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC=C(C=C5)C#N)O

InChI

InChI=1S/C27H22N2O6S/c1-34-20-9-12-22-23(14-20)35-27(31)25(26(22)30)24(17-7-8-17)18-3-2-4-19(13-18)29-36(32,33)21-10-5-16(15-28)6-11-21/h2-6,9-14,17,24,29-30H,7-8H2,1H3

InChIKey

PXMJLFGIXDKOBX-UHFFFAOYSA-N

Compound name

4-cyano-N-[3-[cyclopropyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)methyl]phenyl]benzenesulfonamide

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]+	503.12712	220.6
[M+Na]+	525.10906	235.4
[M-H]-	501.11256	232.3
[M+NH4]+	520.15366	222.9
[M+K]+	541.08300	226.0
[M+H-H2O]+	485.11710	208.3
[M+HCOO]-	547.11804	232.9
[M+CH3COO]-	561.13369	228.1
[M+Na-2H]-	523.09451	223.4
[M]+	502.11929	224.1
[M]-	502.12039	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.12712

220.6

[M+Na]+

525.10906

235.4

[M-H]-

501.11256

232.3

[M+NH4]+

520.15366

222.9

[M+K]+

541.08300

226.0

[M+H-H2O]+

485.11710

208.3

[M+HCOO]-

547.11804

232.9

[M+CH3COO]-

561.13369

228.1

[M+Na-2H]-

523.09451

223.4

[M]+

502.11929

224.1

[M]-

502.12039

224.1

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

N-[3-[cyclopropyl(4-hydroxy-7-methoxy-2-oxo-2h-1-benzopyran-3-yl)methyl]phenyl]-4-cyanobenzenesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe