CID 54688071

3-cyano-n-[3-[1-(4-hydroxy-2-oxo-6,6-dipropyl-5,6-dihydro-2h-pyran-3-yl)-propyl]-phenyl]-benzenesulfonamide

Structural Information

Molecular Formula
C27H32N2O5S
SMILES
CCCC1(CC(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=CC=CC(=C3)C#N)O)CCC
InChI
InChI=1S/C27H32N2O5S/c1-4-13-27(14-5-2)17-24(30)25(26(31)34-27)23(6-3)20-10-8-11-21(16-20)29-35(32,33)22-12-7-9-19(15-22)18-28/h7-12,15-16,23,29-30H,4-6,13-14,17H2,1-3H3
InChIKey
ZAHBMACELZYXDJ-UHFFFAOYSA-N
Compound name
3-cyano-N-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.2032 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.21048 228.3
[M+Na]+ 519.19242 235.5
[M-H]- 495.19592 234.8
[M+NH4]+ 514.23702 234.3
[M+K]+ 535.16636 229.5
[M+H-H2O]+ 479.20046 213.2
[M+HCOO]- 541.20140 236.3
[M+CH3COO]- 555.21705 246.2
[M+Na-2H]- 517.17787 226.7
[M]+ 496.20265 226.9
[M]- 496.20375 226.9
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.