CID 54714097

Schembl7402948

Structural Information

Molecular Formula
C33H34N2O5S
SMILES
CCCC1(CC(=C(C(=O)O1)C(C2CC2)C3=CC(=CC=C3)NS(=O)(=O)C4=CC=C(C=C4)C#N)O)CCC5=CC=CC=C5
InChI
InChI=1S/C33H34N2O5S/c1-2-18-33(19-17-23-7-4-3-5-8-23)21-29(36)31(32(37)40-33)30(25-13-14-25)26-9-6-10-27(20-26)35-41(38,39)28-15-11-24(22-34)12-16-28/h3-12,15-16,20,25,30,35-36H,2,13-14,17-19,21H2,1H3
InChIKey
IBXSVUOUZSWXKY-UHFFFAOYSA-N
Compound name
4-cyano-N-[3-[cyclopropyl-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]methyl]phenyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

570.2189 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.22618 234.8
[M+Na]+ 593.20812 246.3
[M-H]- 569.21162 246.8
[M+NH4]+ 588.25272 235.1
[M+K]+ 609.18206 236.7
[M+H-H2O]+ 553.21616 222.1
[M+HCOO]- 615.21710 244.5
[M+CH3COO]- 629.23275 256.7
[M+Na-2H]- 591.19357 235.2
[M]+ 570.21835 235.5
[M]- 570.21945 235.5
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.