CID 54714125

N-[3-[1-(4-hydroxy-6-oxo-2,2-diphenethyl-3h-pyran-5-yl)-2,2-dimethyl-propyl]phenyl]-1-methyl-imidazole-4-sulfonamide

Structural Information

Molecular Formula
C36H41N3O5S
SMILES
CC(C)(C)C(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/C36H41N3O5S/c1-35(2,3)33(28-16-11-17-29(22-28)38-45(42,43)31-24-39(4)25-37-31)32-30(40)23-36(44-34(32)41,20-18-26-12-7-5-8-13-26)21-19-27-14-9-6-10-15-27/h5-17,22,24-25,33,38,40H,18-21,23H2,1-4H3
InChIKey
ZUUVMQIINQIUJN-UHFFFAOYSA-N
Compound name
N-[3-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

627.2767 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.28398 251.2
[M+Na]+ 650.26592 253.9
[M-H]- 626.26942 262.6
[M+NH4]+ 645.31052 250.7
[M+K]+ 666.23986 249.2
[M+H-H2O]+ 610.27396 239.7
[M+HCOO]- 672.27490 258.4
[M+CH3COO]- 686.29055 261.5
[M+Na-2H]- 648.25137 250.4
[M]+ 627.27615 254.3
[M]- 627.27725 254.3
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.