CID 54714115

N-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3h-pyran-5-yl)propyl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide

Structural Information

Molecular Formula
C26H31F3N2O5S
SMILES
CCCC1(CC(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=CC(=C3)C(F)(F)F)O)CCC
InChI
InChI=1S/C26H31F3N2O5S/c1-4-11-25(12-5-2)16-21(32)23(24(33)36-25)20(6-3)17-8-7-9-19(14-17)31-37(34,35)22-15-18(10-13-30-22)26(27,28)29/h7-10,13-15,20,31-32H,4-6,11-12,16H2,1-3H3
InChIKey
IZHLMQJCDSYWCR-UHFFFAOYSA-N
Compound name
N-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

540.19055 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.19783 225.8
[M+Na]+ 563.17977 230.8
[M-H]- 539.18327 228.5
[M+NH4]+ 558.22437 229.3
[M+K]+ 579.15371 226.1
[M+H-H2O]+ 523.18781 213.8
[M+HCOO]- 585.18875 231.0
[M+CH3COO]- 599.20440 246.3
[M+Na-2H]- 561.16522 225.5
[M]+ 540.19000 226.6
[M]- 540.19110 226.6
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

No patent data available for this compound.