CID 54687953

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

Structural Information

Molecular Formula
C31H32N2O5S
SMILES
CCCC1(C(=C(C(=O)O1)C(CC2=CC=CC=C2)C3=CC(=CC=C3)NS(=O)(=O)C4=CC=C(C=C4)C#N)O)CCC
InChI
InChI=1S/C31H32N2O5S/c1-3-17-31(18-4-2)29(34)28(30(35)38-31)27(19-22-9-6-5-7-10-22)24-11-8-12-25(20-24)33-39(36,37)26-15-13-23(21-32)14-16-26/h5-16,20,27,33-34H,3-4,17-19H2,1-2H3
InChIKey
REHCTOMDAJMGLX-UHFFFAOYSA-N
Compound name
4-cyano-N-[3-[1-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)-2-phenylethyl]phenyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.2032 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.21048 245.9
[M+Na]+ 567.19242 254.0
[M-H]- 543.19592 255.0
[M+NH4]+ 562.23702 251.3
[M+K]+ 583.16636 246.0
[M+H-H2O]+ 527.20046 230.4
[M+HCOO]- 589.20140 255.7
[M+CH3COO]- 603.21705 252.3
[M+Na-2H]- 565.17787 242.6
[M]+ 544.20265 245.2
[M]- 544.20375 245.2
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.