CID 54689612

2-pyridinesulfonamide, n-[3-[(6,6-dicyclopentyl-5,6-dihydro-4-hydroxy-2-oxo-2h-pyran-3-yl)thio]-2-(1,1-dimethylethyl)-5-methylphenyl]-5-(trifluoromethyl)-

Structural Information

Molecular Formula
C32H39F3N2O5S2
SMILES
CC1=CC(=C(C(=C1)SC2=C(CC(OC2=O)(C3CCCC3)C4CCCC4)O)C(C)(C)C)NS(=O)(=O)C5=NC=C(C=C5)C(F)(F)F
InChI
InChI=1S/C32H39F3N2O5S2/c1-19-15-23(37-44(40,41)26-14-13-22(18-36-26)32(33,34)35)27(30(2,3)4)25(16-19)43-28-24(38)17-31(42-29(28)39,20-9-5-6-10-20)21-11-7-8-12-21/h13-16,18,20-21,37-38H,5-12,17H2,1-4H3
InChIKey
UGVITSUFQCSLLQ-UHFFFAOYSA-N
Compound name
N-[2-tert-butyl-3-[(2,2-dicyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl)sulfanyl]-5-methylphenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.2252 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.23248 246.6
[M+Na]+ 675.21442 249.8
[M-H]- 651.21792 254.6
[M+NH4]+ 670.25902 249.7
[M+K]+ 691.18836 245.3
[M+H-H2O]+ 635.22246 238.9
[M+HCOO]- 697.22340 244.5
[M+CH3COO]- 711.23905 261.3
[M+Na-2H]- 673.19987 243.4
[M]+ 652.22465 244.2
[M]- 652.22575 244.2
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.