CID 54688132

Benzenesulfonamide, n-[3-[1-[5-butyl-5,6-dihydro-4-hydroxy-5-[2-[3-[[(4-methylphenyl)sulfonyl]amino]phenyl]ethyl]-2-oxo-2h-pyran-3-yl]propyl]phenyl]-4-methyl-

Structural Information

Molecular Formula
C40H46N2O7S2
SMILES
CCCCC1(COC(=O)C(=C1O)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)C)CCC4=CC(=CC=C4)NS(=O)(=O)C5=CC=C(C=C5)C
InChI
InChI=1S/C40H46N2O7S2/c1-5-7-23-40(24-22-30-10-8-12-32(25-30)41-50(45,46)34-18-14-28(3)15-19-34)27-49-39(44)37(38(40)43)36(6-2)31-11-9-13-33(26-31)42-51(47,48)35-20-16-29(4)17-21-35/h8-21,25-26,36,41-43H,5-7,22-24,27H2,1-4H3
InChIKey
GPFVUXIBBVQRML-UHFFFAOYSA-N
Compound name
N-[3-[2-[3-butyl-4-hydroxy-5-[1-[3-[(4-methylphenyl)sulfonylamino]phenyl]propyl]-6-oxo-2H-pyran-3-yl]ethyl]phenyl]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

730.27466 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.28194 269.3
[M+Na]+ 753.26388 269.4
[M-H]- 729.26738 280.0
[M+NH4]+ 748.30848 264.8
[M+K]+ 769.23782 264.8
[M+H-H2O]+ 713.27192 256.7
[M+HCOO]- 775.27286 273.2
[M+CH3COO]- 789.28851 282.4
[M+Na-2H]- 751.24933 271.4
[M]+ 730.27411 273.6
[M]- 730.27521 273.6
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.