PubChemLite - Schembl7405711 (C31H40N2O5S)

Structural Information

Molecular Formula

SMILES

CCCCCC1(CC(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)C#N)O)CCCCC

InChI

InChI=1S/C31H40N2O5S/c1-4-7-9-18-31(19-10-8-5-2)21-28(34)29(30(35)38-31)27(6-3)24-12-11-13-25(20-24)33-39(36,37)26-16-14-23(22-32)15-17-26/h11-17,20,27,33-34H,4-10,18-19,21H2,1-3H3

InChIKey

UOXPFOXNUVDMBP-UHFFFAOYSA-N

Compound name

4-cyano-N-[3-[1-(4-hydroxy-6-oxo-2,2-dipentyl-3H-pyran-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]+	553.27308	242.1
[M+Na]+	575.25502	247.6
[M-H]-	551.25852	247.7
[M+NH4]+	570.29962	245.9
[M+K]+	591.22896	240.9
[M+H-H2O]+	535.26306	226.4
[M+HCOO]-	597.26400	248.9
[M+CH3COO]-	611.27965	256.4
[M+Na-2H]-	573.24047	238.9
[M]+	552.26525	241.8
[M]-	552.26635	241.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.27308

242.1

[M+Na]+

575.25502

247.6

[M-H]-

551.25852

247.7

[M+NH4]+

570.29962

245.9

[M+K]+

591.22896

240.9

[M+H-H2O]+

535.26306

226.4

[M+HCOO]-

597.26400

248.9

[M+CH3COO]-

611.27965

256.4

[M+Na-2H]-

573.24047

238.9

[M]+

552.26525

241.8

[M]-

552.26635

241.8

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

Schembl7405711

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe