PubChemLite - Chembl79116 (C28H35N3O6S)

Structural Information

Molecular Formula

SMILES

CCC(CC1CCOCC1)C2=CC(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CN(C=N5)C)O

InChI

InChI=1S/C28H35N3O6S/c1-3-19(13-18-9-11-36-12-10-18)24-15-23(32)27(28(33)37-24)26(20-7-8-20)21-5-4-6-22(14-21)30-38(34,35)25-16-31(2)17-29-25/h4-6,14-20,26,30,32H,3,7-13H2,1-2H3

InChIKey

QPDCJMXOIJUAPY-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-4-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-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]+	542.23198	219.0
[M+Na]+	564.21392	223.3
[M-H]-	540.21742	231.3
[M+NH4]+	559.25852	215.1
[M+K]+	580.18786	220.1
[M+H-H2O]+	524.22196	210.5
[M+HCOO]-	586.22290	227.3
[M+CH3COO]-	600.23855	246.8
[M+Na-2H]-	562.19937	216.2
[M]+	541.22415	224.0
[M]-	541.22525	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.23198

219.0

[M+Na]+

564.21392

223.3

[M-H]-

540.21742

231.3

[M+NH4]+

559.25852

215.1

[M+K]+

580.18786

220.1

[M+H-H2O]+

524.22196

210.5

[M+HCOO]-

586.22290

227.3

[M+CH3COO]-

600.23855

246.8

[M+Na-2H]-

562.19937

216.2

[M]+

541.22415

224.0

[M]-

541.22525

224.0

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

Chembl79116

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe