CID 54711609

Schembl7403155

Structural Information

Molecular Formula
C32H39N3O5S
SMILES
CC(C)(C)C(C1=CC(=CC=C1)NS(=O)(=O)C2=NC=C(C=C2)C#N)C3=C(CC(OC3=O)(CCC4CC4)CCC5CC5)O
InChI
InChI=1S/C32H39N3O5S/c1-31(2,3)29(24-5-4-6-25(17-24)35-41(38,39)27-12-11-23(19-33)20-34-27)28-26(36)18-32(40-30(28)37,15-13-21-7-8-21)16-14-22-9-10-22/h4-6,11-12,17,20-22,29,35-36H,7-10,13-16,18H2,1-3H3
InChIKey
DBAWJUWUDIYVHA-UHFFFAOYSA-N
Compound name
N-[3-[1-[2,2-bis(2-cyclopropylethyl)-4-hydroxy-6-oxo-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]-5-cyanopyridine-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

577.26105 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.26833 224.5
[M+Na]+ 600.25027 236.3
[M-H]- 576.25377 235.5
[M+NH4]+ 595.29487 221.3
[M+K]+ 616.22421 228.1
[M+H-H2O]+ 560.25831 217.4
[M+HCOO]- 622.25925 231.5
[M+CH3COO]- 636.27490 257.9
[M+Na-2H]- 598.23572 225.5
[M]+ 577.26050 229.0
[M]- 577.26160 229.0
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.