CID 54688901

N-[3-[1-(4-hydroxy-2-oxo-6,6-dipropyl-5,6-dihydro-2h-pyran-3-yl)-2,2-dimethylpropyl]-phenyl]-1-methyl-1h-imidazole-4-sulfonamide

Structural Information

Molecular Formula
C26H37N3O5S
SMILES
CCCC1(CC(=C(C(=O)O1)C(C2=CC(=CC=C2)NS(=O)(=O)C3=CN(C=N3)C)C(C)(C)C)O)CCC
InChI
InChI=1S/C26H37N3O5S/c1-7-12-26(13-8-2)15-20(30)22(24(31)34-26)23(25(3,4)5)18-10-9-11-19(14-18)28-35(32,33)21-16-29(6)17-27-21/h9-11,14,16-17,23,28,30H,7-8,12-13,15H2,1-6H3
InChIKey
SELVWOUUEBTPLK-UHFFFAOYSA-N
Compound name
N-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

503.2454 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.25268 221.1
[M+Na]+ 526.23462 225.9
[M-H]- 502.23812 227.4
[M+NH4]+ 521.27922 227.3
[M+K]+ 542.20856 222.6
[M+H-H2O]+ 486.24266 213.4
[M+HCOO]- 548.24360 229.3
[M+CH3COO]- 562.25925 240.8
[M+Na-2H]- 524.22007 220.5
[M]+ 503.24485 226.7
[M]- 503.24595 226.7
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.