CID 54688907

5-amino-n-[3-[1-(4-hydroxy-6-oxo-2-phenethyl-2-propyl-3h-pyran-5-yl)-2,2-dimethyl-propyl]phenyl]pyridine-2-sulfonamide

Structural Information

Molecular Formula
C32H39N3O5S
SMILES
CCCC1(CC(=C(C(=O)O1)C(C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)N)C(C)(C)C)O)CCC4=CC=CC=C4
InChI
InChI=1S/C32H39N3O5S/c1-5-17-32(18-16-22-10-7-6-8-11-22)20-26(36)28(30(37)40-32)29(31(2,3)4)23-12-9-13-25(19-23)35-41(38,39)27-15-14-24(33)21-34-27/h6-15,19,21,29,35-36H,5,16-18,20,33H2,1-4H3
InChIKey
HWABYPZESASKHA-UHFFFAOYSA-N
Compound name
5-amino-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

577.26105 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.26833 240.1
[M+Na]+ 600.25027 242.5
[M-H]- 576.25377 248.7
[M+NH4]+ 595.29487 240.9
[M+K]+ 616.22421 238.2
[M+H-H2O]+ 560.25831 228.9
[M+HCOO]- 622.25925 248.0
[M+CH3COO]- 636.27490 257.1
[M+Na-2H]- 598.23572 241.4
[M]+ 577.26050 241.7
[M]- 577.26160 241.7
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.