CID 54688063

Chembl117772

Structural Information

Molecular Formula
C22H29N3O5S
SMILES
CCCC1(CC(=C(C(=O)O1)CC2=CC(=CC=C2)NS(=O)(=O)C3=CN(C=N3)C)O)CCC
InChI
InChI=1S/C22H29N3O5S/c1-4-9-22(10-5-2)13-19(26)18(21(27)30-22)12-16-7-6-8-17(11-16)24-31(28,29)20-14-25(3)15-23-20/h6-8,11,14-15,24,26H,4-5,9-10,12-13H2,1-3H3
InChIKey
JLOKHDUZHMCWBF-UHFFFAOYSA-N
Compound name
N-[3-[(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)methyl]phenyl]-1-methylimidazole-4-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

447.1828 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.19008 205.5
[M+Na]+ 470.17202 212.3
[M-H]- 446.17552 212.2
[M+NH4]+ 465.21662 213.9
[M+K]+ 486.14596 208.1
[M+H-H2O]+ 430.18006 197.3
[M+HCOO]- 492.18100 217.6
[M+CH3COO]- 506.19665 228.5
[M+Na-2H]- 468.15747 205.8
[M]+ 447.18225 210.9
[M]- 447.18335 210.9
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.