CID 54688895

Chembl332043

Structural Information

Molecular Formula
C28H37N3O5S
SMILES
CCC(C1=CC(=CC=C1)NS(=O)(=O)C2=CN(C=N2)C)C3=C(CC(OC3=O)(CCC4CC4)CCC5CC5)O
InChI
InChI=1S/C28H37N3O5S/c1-3-23(21-5-4-6-22(15-21)30-37(34,35)25-17-31(2)18-29-25)26-24(32)16-28(36-27(26)33,13-11-19-7-8-19)14-12-20-9-10-20/h4-6,15,17-20,23,30,32H,3,7-14,16H2,1-2H3
InChIKey
JZESSUWNVVXDIK-UHFFFAOYSA-N
Compound name
N-[3-[1-[2,2-bis(2-cyclopropylethyl)-4-hydroxy-6-oxo-3H-pyran-5-yl]propyl]phenyl]-1-methylimidazole-4-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

527.2454 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.25268 214.4
[M+Na]+ 550.23462 218.0
[M-H]- 526.23812 224.2
[M+NH4]+ 545.27922 210.0
[M+K]+ 566.20856 214.9
[M+H-H2O]+ 510.24266 209.0
[M+HCOO]- 572.24360 222.4
[M+CH3COO]- 586.25925 245.7
[M+Na-2H]- 548.22007 211.1
[M]+ 527.24485 221.9
[M]- 527.24595 221.9
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.