CID 54689271

5-trifluoromethyl-pyridine-2-sulfonic acid [3-(ethyl-{4-hydroxy-6-[2-(4-hydroxy-phenyl)-ethyl]-2-oxo-6-propyl-5,6-dihydro-2h-pyran-3-yl}-amino)-phenyl]-amide

Structural Information

Molecular Formula
C30H32F3N3O6S
SMILES
CCC[C@@]1(CC(=C(C(=O)O1)N(CC)C2=CC=CC(=C2)NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)O)CCC4=CC=C(C=C4)O
InChI
InChI=1S/C30H32F3N3O6S/c1-3-15-29(16-14-20-8-11-24(37)12-9-20)18-25(38)27(28(39)42-29)36(4-2)23-7-5-6-22(17-23)35-43(40,41)26-13-10-21(19-34-26)30(31,32)33/h5-13,17,19,35,37-38H,3-4,14-16,18H2,1-2H3/t29-/m0/s1
InChIKey
XAJMNNFYWOGMBJ-LJAQVGFWSA-N
Compound name
N-[3-[ethyl-[(2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propyl-3H-pyran-5-yl]amino]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

619.1964 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.20368 244.0
[M+Na]+ 642.18562 247.8
[M-H]- 618.18912 249.6
[M+NH4]+ 637.23022 243.3
[M+K]+ 658.15956 243.7
[M+H-H2O]+ 602.19366 230.0
[M+HCOO]- 664.19460 250.1
[M+CH3COO]- 678.21025 262.9
[M+Na-2H]- 640.17107 245.3
[M]+ 619.19585 244.7
[M]- 619.19695 244.7
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.