CID 54687957

4-cyano-n-[3-[cyclopropyl-(5,5-dibenzyl-4-hydroxy-2-oxo-3-furyl)methyl]phenyl]benzenesulfonamide

Structural Information

Molecular Formula
C35H30N2O5S
SMILES
C1CC1C(C2=CC(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)C#N)C4=C(C(OC4=O)(CC5=CC=CC=C5)CC6=CC=CC=C6)O
InChI
InChI=1S/C35H30N2O5S/c36-23-26-14-18-30(19-15-26)43(40,41)37-29-13-7-12-28(20-29)31(27-16-17-27)32-33(38)35(42-34(32)39,21-24-8-3-1-4-9-24)22-25-10-5-2-6-11-25/h1-15,18-20,27,31,37-38H,16-17,21-22H2
InChIKey
QMMCIWICIUUDQO-UHFFFAOYSA-N
Compound name
4-cyano-N-[3-[cyclopropyl-(5,5-dibenzyl-4-hydroxy-2-oxofuran-3-yl)methyl]phenyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.18756 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.19484 240.2
[M+Na]+ 613.17678 253.1
[M-H]- 589.18028 254.7
[M+NH4]+ 608.22138 240.9
[M+K]+ 629.15072 242.4
[M+H-H2O]+ 573.18482 228.2
[M+HCOO]- 635.18576 252.1
[M+CH3COO]- 649.20141 246.0
[M+Na-2H]- 611.16223 239.8
[M]+ 590.18701 240.9
[M]- 590.18811 240.9
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.