CID 54689277

N-[3-[[(2s)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-isopropyl-6-oxo-3h-pyran-5-yl]-propyl-amino]phenyl]pyridine-2-sulfonamide

Structural Information

Molecular Formula
C30H35N3O6S
SMILES
CCCN(C1=CC=CC(=C1)NS(=O)(=O)C2=CC=CC=N2)C3=C(C[C@@](OC3=O)(CCC4=CC=C(C=C4)O)C(C)C)O
InChI
InChI=1S/C30H35N3O6S/c1-4-18-33(24-9-7-8-23(19-24)32-40(37,38)27-10-5-6-17-31-27)28-26(35)20-30(21(2)3,39-29(28)36)16-15-22-11-13-25(34)14-12-22/h5-14,17,19,21,32,34-35H,4,15-16,18,20H2,1-3H3/t30-/m0/s1
InChIKey
KZPONOBKQZFNQK-PMERELPUSA-N
Compound name
N-[3-[[(2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]-propylamino]phenyl]pyridine-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

565.2247 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.23198 234.1
[M+Na]+ 588.21392 236.3
[M-H]- 564.21742 243.3
[M+NH4]+ 583.25852 235.2
[M+K]+ 604.18786 233.3
[M+H-H2O]+ 548.22196 222.5
[M+HCOO]- 610.22290 243.9
[M+CH3COO]- 624.23855 255.1
[M+Na-2H]- 586.19937 235.2
[M]+ 565.22415 237.4
[M]- 565.22525 237.4
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.