CID 54714123

5-amino-n-[3-(r or s)-[1-(4-hydroxy-2-oxo-6-(r or s)-(2-[4-fluorophenyl]ethyl)-6-propyl-5,6-dihydro-2h-pyran-3-yl)-2,2-dimethylpropyl]-phenyl]-2-pyridinesulfonamide

Structural Information

Molecular Formula
C32H38FN3O5S
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=C(C=C4)F
InChI
InChI=1S/C32H38FN3O5S/c1-5-16-32(17-15-21-9-11-23(33)12-10-21)19-26(37)28(30(38)41-32)29(31(2,3)4)22-7-6-8-25(18-22)36-42(39,40)27-14-13-24(34)20-35-27/h6-14,18,20,29,36-37H,5,15-17,19,34H2,1-4H3
InChIKey
QGRHARHYJXWCKH-UHFFFAOYSA-N
Compound name
5-amino-N-[3-[1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

595.25165 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.25893 243.9
[M+Na]+ 618.24087 247.1
[M-H]- 594.24437 251.4
[M+NH4]+ 613.28547 244.2
[M+K]+ 634.21481 242.4
[M+H-H2O]+ 578.24891 231.8
[M+HCOO]- 640.24985 250.7
[M+CH3COO]- 654.26550 261.0
[M+Na-2H]- 616.22632 243.9
[M]+ 595.25110 245.0
[M]- 595.25220 245.0
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

patents stripe