PubChemLite - Schembl7400707 (C27H37N3O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H37N3O5S/c1-6-13-27(14-7-2)16-21(31)23(25(32)35-27)24(26(3,4)5)18-9-8-10-20(15-18)30-36(33,34)22-12-11-19(28)17-29-22/h8-12,15,17,24,30-31H,6-7,13-14,16,28H2,1-5H3

InChIKey

RRRBBBOHHRNTSQ-UHFFFAOYSA-N

Compound name

5-amino-N-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-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]+	516.25268	224.6
[M+Na]+	538.23462	228.0
[M-H]-	514.23812	230.7
[M+NH4]+	533.27922	228.7
[M+K]+	554.20856	224.3
[M+H-H2O]+	498.24266	215.3
[M+HCOO]-	560.24360	232.9
[M+CH3COO]-	574.25925	246.6
[M+Na-2H]-	536.22007	225.6
[M]+	515.24485	227.3
[M]-	515.24595	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.25268

224.6

[M+Na]+

538.23462

228.0

[M-H]-

514.23812

230.7

[M+NH4]+

533.27922

228.7

[M+K]+

554.20856

224.3

[M+H-H2O]+

498.24266

215.3

[M+HCOO]-

560.24360

232.9

[M+CH3COO]-

574.25925

246.6

[M+Na-2H]-

536.22007

225.6

[M]+

515.24485

227.3

[M]-

515.24595

227.3

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

Schembl7400707

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe