4-cyano-n-[3-[1-(4-hydroxy-2-oxo-5,5-dipropyl-3-furyl)-2-phenyl-ethyl]phenyl]benzenesulfonamide (C31H32N2O5S)

Structural Information

Molecular Formula

SMILES

CCCC1(C(=C(C(=O)O1)C(CC2=CC=CC=C2)C3=CC(=CC=C3)NS(=O)(=O)C4=CC=C(C=C4)C#N)O)CCC

InChI

InChI=1S/C31H32N2O5S/c1-3-17-31(18-4-2)29(34)28(30(35)38-31)27(19-22-9-6-5-7-10-22)24-11-8-12-25(20-24)33-39(36,37)26-15-13-23(21-32)14-16-26/h5-16,20,27,33-34H,3-4,17-19H2,1-2H3

InChIKey

REHCTOMDAJMGLX-UHFFFAOYSA-N

Compound name

4-cyano-N-[3-[1-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)-2-phenylethyl]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]+	545.210476	245.9
[M+Na]+	567.192418	254.0
[M-H]-	543.195924	255.0
[M+NH4]+	562.237023	251.3
[M+K]+	583.166358	246.0
[M+H-H2O]+	527.200460	230.4
[M+HCOO]-	589.201401	255.7
[M+CH3COO]-	603.217051	252.3
[M+Na-2H]-	565.177866	242.6
[M]+	544.20265142	245.2
[M]-	544.20374858	245.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.210476

245.9

[M+Na]+

567.192418

254.0

[M-H]-

543.195924

255.0

[M+NH4]+

562.237023

251.3

[M+K]+

583.166358

246.0

[M+H-H2O]+

527.200460

230.4

[M+HCOO]-

589.201401

255.7

[M+CH3COO]-

603.217051

252.3

[M+Na-2H]-

565.177866

242.6

[M]+

544.20265142

245.2

[M]-

544.20374858

245.2

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

4-cyano-n-[3-[1-(4-hydroxy-2-oxo-5,5-dipropyl-3-furyl)-2-phenyl-ethyl]phenyl]benzenesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe