CID 54711589

Schembl7406782

Structural Information

Molecular Formula
C31H33N3O5S
SMILES
CCCC1(CC(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=CC(=C3)C#N)O)CCC4=CC=CC=C4
InChI
InChI=1S/C31H33N3O5S/c1-3-15-31(16-13-22-9-6-5-7-10-22)20-27(35)29(30(36)39-31)26(4-2)24-11-8-12-25(19-24)34-40(37,38)28-18-23(21-32)14-17-33-28/h5-12,14,17-19,26,34-35H,3-4,13,15-16,20H2,1-2H3
InChIKey
KBNOQQLTUMJCJF-UHFFFAOYSA-N
Compound name
4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

559.2141 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.22138 244.9
[M+Na]+ 582.20332 251.4
[M-H]- 558.20682 251.6
[M+NH4]+ 577.24792 246.2
[M+K]+ 598.17726 243.9
[M+H-H2O]+ 542.21136 227.2
[M+HCOO]- 604.21230 251.2
[M+CH3COO]- 618.22795 255.3
[M+Na-2H]- 580.18877 243.3
[M]+ 559.21355 242.0
[M]- 559.21465 242.0
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.