CID 54714116

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

Structural Information

Molecular Formula
C28H35F3N2O5S
SMILES
CCCC1(CC(=C(C(=O)O1)C(C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)C(C)(C)C)O)CCC
InChI
InChI=1S/C28H35F3N2O5S/c1-6-13-27(14-7-2)16-21(34)23(25(35)38-27)24(26(3,4)5)18-9-8-10-20(15-18)33-39(36,37)22-12-11-19(17-32-22)28(29,30)31/h8-12,15,17,24,33-34H,6-7,13-14,16H2,1-5H3
InChIKey
KGNDNPQPGAXTFQ-UHFFFAOYSA-N
Compound name
N-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-2,2-dimethylpropyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

568.22186 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.22914 232.5
[M+Na]+ 591.21108 236.9
[M-H]- 567.21458 235.2
[M+NH4]+ 586.25568 235.1
[M+K]+ 607.18502 232.9
[M+H-H2O]+ 551.21912 221.0
[M+HCOO]- 613.22006 235.6
[M+CH3COO]- 627.23571 251.8
[M+Na-2H]- 589.19653 233.3
[M]+ 568.22131 233.4
[M]- 568.22241 233.4
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.