CID 54688894

Chembl116798

Structural Information

Molecular Formula
C26H37N3O5S
SMILES
CCC(C1=CC(=CC=C1)NS(=O)(=O)C2=CN(C=N2)C)C3=C(CC(OC3=O)(CC(C)C)CC(C)C)O
InChI
InChI=1S/C26H37N3O5S/c1-7-21(24-22(30)14-26(12-17(2)3,13-18(4)5)34-25(24)31)19-9-8-10-20(11-19)28-35(32,33)23-15-29(6)16-27-23/h8-11,15-18,21,28,30H,7,12-14H2,1-6H3
InChIKey
KTNLOHRAKZKWJY-UHFFFAOYSA-N
Compound name
N-[3-[1-[4-hydroxy-2,2-bis(2-methylpropyl)-6-oxo-3H-pyran-5-yl]propyl]phenyl]-1-methylimidazole-4-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

503.2454 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.25268 219.7
[M+Na]+ 526.23462 223.6
[M-H]- 502.23812 225.9
[M+NH4]+ 521.27922 225.6
[M+K]+ 542.20856 220.8
[M+H-H2O]+ 486.24266 211.9
[M+HCOO]- 548.24360 227.4
[M+CH3COO]- 562.25925 242.8
[M+Na-2H]- 524.22007 215.8
[M]+ 503.24485 225.0
[M]- 503.24595 225.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.