PubChemLite - Schembl6953231 (C26H33N3O6S)

Structural Information

Molecular Formula

SMILES

CCCC1(CC(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C(=O)N)O)CCC

InChI

InChI=1S/C26H33N3O6S/c1-4-12-26(13-5-2)15-21(30)23(25(32)35-26)20(6-3)17-8-7-9-19(14-17)29-36(33,34)22-11-10-18(16-28-22)24(27)31/h7-11,14,16,20,29-30H,4-6,12-13,15H2,1-3H3,(H2,27,31)

InChIKey

JFZIIRCVFOAXCP-UHFFFAOYSA-N

Compound name

6-[[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]sulfamoyl]pyridine-3-carboxamide

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]+	516.21628	222.4
[M+Na]+	538.19822	225.5
[M-H]-	514.20172	228.4
[M+NH4]+	533.24282	226.0
[M+K]+	554.17216	222.1
[M+H-H2O]+	498.20626	212.7
[M+HCOO]-	560.20720	231.9
[M+CH3COO]-	574.22285	246.4
[M+Na-2H]-	536.18367	221.8
[M]+	515.20845	225.5
[M]-	515.20955	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.21628

222.4

[M+Na]+

538.19822

225.5

[M-H]-

514.20172

228.4

[M+NH4]+

533.24282

226.0

[M+K]+

554.17216

222.1

[M+H-H2O]+

498.20626

212.7

[M+HCOO]-

560.20720

231.9

[M+CH3COO]-

574.22285

246.4

[M+Na-2H]-

536.18367

221.8

[M]+

515.20845

225.5

[M]-

515.20955

225.5

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

Schembl6953231

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe