CID 54688897

N-[3-(r or s)-[1-(4-hydroxy-2-oxo-6,6-diphenylethyl-5,6-dihydro-2h-pyran-3-yl)-propyl]-phenyl]-1-methyl-1h-imidazole-4-sulfonamide

Structural Information

Molecular Formula
C34H37N3O5S
SMILES
CCC(C1=CC(=CC=C1)NS(=O)(=O)C2=CN(C=N2)C)C3=C(CC(OC3=O)(CCC4=CC=CC=C4)CCC5=CC=CC=C5)O
InChI
InChI=1S/C34H37N3O5S/c1-3-29(27-15-10-16-28(21-27)36-43(40,41)31-23-37(2)24-35-31)32-30(38)22-34(42-33(32)39,19-17-25-11-6-4-7-12-25)20-18-26-13-8-5-9-14-26/h4-16,21,23-24,29,36,38H,3,17-20,22H2,1-2H3
InChIKey
DPZHGXSOHOQGTQ-UHFFFAOYSA-N
Compound name
N-[3-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-1-methylimidazole-4-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

599.2454 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.25268 244.1
[M+Na]+ 622.23462 247.6
[M-H]- 598.23812 255.7
[M+NH4]+ 617.27922 244.7
[M+K]+ 638.20856 242.1
[M+H-H2O]+ 582.24266 232.3
[M+HCOO]- 644.24360 253.5
[M+CH3COO]- 658.25925 256.1
[M+Na-2H]- 620.22007 242.4
[M]+ 599.24485 247.2
[M]- 599.24595 247.2
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.