CID 54711562

5-cyano-n-[3-[1-(4-hydroxy-6-oxo-2,2-diphenethyl-3h-pyran-5-yl)propyl]phenyl]pyridine-2-sulfonamide

Structural Information

Molecular Formula
C36H35N3O5S
SMILES
CCC(C1=CC(=CC=C1)NS(=O)(=O)C2=NC=C(C=C2)C#N)C3=C(CC(OC3=O)(CCC4=CC=CC=C4)CCC5=CC=CC=C5)O
InChI
InChI=1S/C36H35N3O5S/c1-2-31(29-14-9-15-30(22-29)39-45(42,43)33-17-16-28(24-37)25-38-33)34-32(40)23-36(44-35(34)41,20-18-26-10-5-3-6-11-26)21-19-27-12-7-4-8-13-27/h3-17,22,25,31,39-40H,2,18-21,23H2,1H3
InChIKey
DKFOXCYPEGIHMT-UHFFFAOYSA-N
Compound name
5-cyano-N-[3-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

621.22974 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.23702 261.9
[M+Na]+ 644.21896 267.7
[M-H]- 620.22246 269.9
[M+NH4]+ 639.26356 260.1
[M+K]+ 660.19290 258.6
[M+H-H2O]+ 604.22700 242.4
[M+HCOO]- 666.22794 267.4
[M+CH3COO]- 680.24359 263.3
[M+Na-2H]- 642.20441 259.8
[M]+ 621.22919 257.5
[M]- 621.23029 257.5
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

patents stripe