PubChemLite - Schembl7404016 (C30H39N3O5S)

Structural Information

Molecular Formula

SMILES

CC(C)CC1(CC(=C(C(=O)O1)C(C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C#N)C(C)(C)C)O)CC(C)C

InChI

InChI=1S/C30H39N3O5S/c1-19(2)14-30(15-20(3)4)16-24(34)26(28(35)38-30)27(29(5,6)7)22-9-8-10-23(13-22)33-39(36,37)25-12-11-21(17-31)18-32-25/h8-13,18-20,27,33-34H,14-16H2,1-7H3

InChIKey

HZNIOHBLXZBDEE-UHFFFAOYSA-N

Compound name

5-cyano-N-[3-[1-[4-hydroxy-2,2-bis(2-methylpropyl)-6-oxo-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-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]+	554.26833	241.6
[M+Na]+	576.25027	246.4
[M-H]-	552.25377	246.3
[M+NH4]+	571.29487	243.9
[M+K]+	592.22421	242.6
[M+H-H2O]+	536.25831	226.4
[M+HCOO]-	598.25925	244.2
[M+CH3COO]-	612.27490	257.7
[M+Na-2H]-	574.23572	238.6
[M]+	553.26050	239.7
[M]-	553.26160	239.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.26833

241.6

[M+Na]+

576.25027

246.4

[M-H]-

552.25377

246.3

[M+NH4]+

571.29487

243.9

[M+K]+

592.22421

242.6

[M+H-H2O]+

536.25831

226.4

[M+HCOO]-

598.25925

244.2

[M+CH3COO]-

612.27490

257.7

[M+Na-2H]-

574.23572

238.6

[M]+

553.26050

239.7

[M]-

553.26160

239.7

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

Schembl7404016

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe