CID 54691217

4-cyano-n-[3-[1-(4-hydroxy-2-oxo-5,5-dipropyl-3-furyl)-2-methyl-propyl]phenyl]benzenesulfonamide

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.2032 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.21048 230.5
[M+Na]+ 519.19242 238.2
[M-H]- 495.19592 237.6
[M+NH4]+ 514.23702 238.2
[M+K]+ 535.16636 232.6
[M+H-H2O]+ 479.20046 216.7
[M+HCOO]- 541.20140 239.6
[M+CH3COO]- 555.21705 246.2
[M+Na-2H]- 517.17787 226.6
[M]+ 496.20265 230.7
[M]- 496.20375 230.7
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.