PubChemLite - 4-cyano-n-[3-[1-(4-hydroxy-6-oxo-2-phenethyl-2-propyl-1,3-dioxin-5-yl)propyl]phenyl]benzenesulfonamide (C31H32N2O6S)

Structural Information

Molecular Formula

SMILES

CCCC1(OC(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)C#N)O)CCC4=CC=CC=C4

InChI

InChI=1S/C31H32N2O6S/c1-3-18-31(19-17-22-9-6-5-7-10-22)38-29(34)28(30(35)39-31)27(4-2)24-11-8-12-25(20-24)33-40(36,37)26-15-13-23(21-32)14-16-26/h5-16,20,27,33-34H,3-4,17-19H2,1-2H3

InChIKey

LLRUCAGEOIYJHP-UHFFFAOYSA-N

Compound name

4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-1,3-dioxin-5-yl]propyl]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]+	561.20538	246.3
[M+Na]+	583.18732	253.3
[M-H]-	559.19082	255.0
[M+NH4]+	578.23192	247.8
[M+K]+	599.16126	247.5
[M+H-H2O]+	543.19536	229.2
[M+HCOO]-	605.19630	253.5
[M+CH3COO]-	619.21195	255.5
[M+Na-2H]-	581.17277	245.3
[M]+	560.19755	245.0
[M]-	560.19865	245.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.20538

246.3

[M+Na]+

583.18732

253.3

[M-H]-

559.19082

255.0

[M+NH4]+

578.23192

247.8

[M+K]+

599.16126

247.5

[M+H-H2O]+

543.19536

229.2

[M+HCOO]-

605.19630

253.5

[M+CH3COO]-

619.21195

255.5

[M+Na-2H]-

581.17277

245.3

[M]+

560.19755

245.0

[M]-

560.19865

245.0

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-6-oxo-2-phenethyl-2-propyl-1,3-dioxin-5-yl)propyl]phenyl]benzenesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe