CID 54688138

2-pyridinesulfonamide, n-[3-[1-[5-butyl-5,6-dihydro-4-hydroxy-2-oxo-5-[2-[3-[[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]amino]phenyl]ethyl]-2h-pyran-3-yl]propyl]phenyl]-5-(trifluoromethyl)-

Structural Information

Molecular Formula
C38H38F6N4O7S2
SMILES
CCCCC1(COC(=O)C(=C1O)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)CCC4=CC(=CC=C4)NS(=O)(=O)C5=NC=C(C=C5)C(F)(F)F
InChI
InChI=1S/C38H38F6N4O7S2/c1-3-5-17-36(18-16-24-8-6-10-28(19-24)47-56(51,52)31-14-12-26(21-45-31)37(39,40)41)23-55-35(50)33(34(36)49)30(4-2)25-9-7-11-29(20-25)48-57(53,54)32-15-13-27(22-46-32)38(42,43)44/h6-15,19-22,30,47-49H,3-5,16-18,23H2,1-2H3
InChIKey
VHLWQZHNRKEQMK-UHFFFAOYSA-N
Compound name
N-[3-[2-[3-butyl-4-hydroxy-6-oxo-5-[1-[3-[[5-(trifluoromethyl)pyridin-2-yl]sulfonylamino]phenyl]propyl]-2H-pyran-3-yl]ethyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

840.2086 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.21588 279.9
[M+Na]+ 863.19782 281.3
[M-H]- 839.20132 281.2
[M+NH4]+ 858.24242 268.6
[M+K]+ 879.17176 275.6
[M+H-H2O]+ 823.20586 262.8
[M+HCOO]- 885.20680 273.6
[M+CH3COO]- 899.22245 294.4
[M+Na-2H]- 861.18327 284.5
[M]+ 840.20805 277.6
[M]- 840.20915 277.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.