CID 54689272

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

Structural Information

Molecular Formula
C30H32F3N3O6S
SMILES
CCN(C1=CC=CC(=C1)NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)C3=C(C[C@@](OC3=O)(CCC4=CC=C(C=C4)O)C(C)C)O
InChI
InChI=1S/C30H32F3N3O6S/c1-4-36(23-7-5-6-22(16-23)35-43(40,41)26-13-10-21(18-34-26)30(31,32)33)27-25(38)17-29(19(2)3,42-28(27)39)15-14-20-8-11-24(37)12-9-20/h5-13,16,18-19,35,37-38H,4,14-15,17H2,1-3H3/t29-/m0/s1
InChIKey
XZYIHUZOGIHMJN-LJAQVGFWSA-N
Compound name
N-[3-[ethyl-[(2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-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 242.8
[M+Na]+ 642.18562 246.2
[M-H]- 618.18912 248.4
[M+NH4]+ 637.23022 242.0
[M+K]+ 658.15956 242.8
[M+H-H2O]+ 602.19366 229.2
[M+HCOO]- 664.19460 247.9
[M+CH3COO]- 678.21025 263.8
[M+Na-2H]- 640.17107 243.3
[M]+ 619.19585 243.0
[M]- 619.19695 243.0
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.