CID 54689400

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

Structural Information

Molecular Formula
C31H35F3N2O5S3
SMILES
CC1=CC(=C(C=C1NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)C(C)(C)C)SC3=C(CC(OC3=O)(CCC4=CSC=C4)C(C)C)O
InChI
InChI=1S/C31H35F3N2O5S3/c1-18(2)30(11-9-20-10-12-42-17-20)15-24(37)27(28(38)41-30)43-25-13-19(3)23(14-22(25)29(4,5)6)36-44(39,40)26-8-7-21(16-35-26)31(32,33)34/h7-8,10,12-14,16-18,36-37H,9,11,15H2,1-6H3
InChIKey
OVKAXTKMMVFQLK-UHFFFAOYSA-N
Compound name
N-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-propan-2-yl-2-(2-thiophen-3-ylethyl)-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

668.166 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.17328 246.7
[M+Na]+ 691.15522 251.1
[M-H]- 667.15872 250.6
[M+NH4]+ 686.19982 247.5
[M+K]+ 707.12916 244.4
[M+H-H2O]+ 651.16326 237.5
[M+HCOO]- 713.16420 241.8
[M+CH3COO]- 727.17985 264.2
[M+Na-2H]- 689.14067 247.5
[M]+ 668.16545 248.6
[M]- 668.16655 248.6
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