CID 54688920

Chembl79116

Structural Information

Molecular Formula
C28H35N3O6S
SMILES
CCC(CC1CCOCC1)C2=CC(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CN(C=N5)C)O
InChI
InChI=1S/C28H35N3O6S/c1-3-19(13-18-9-11-36-12-10-18)24-15-23(32)27(28(33)37-24)26(20-7-8-20)21-5-4-6-22(14-21)30-38(34,35)25-16-31(2)17-29-25/h4-6,14-20,26,30,32H,3,7-13H2,1-2H3
InChIKey
QPDCJMXOIJUAPY-UHFFFAOYSA-N
Compound name
N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-4-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

541.2247 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.23198 219.0
[M+Na]+ 564.21392 223.3
[M-H]- 540.21742 231.3
[M+NH4]+ 559.25852 215.1
[M+K]+ 580.18786 220.1
[M+H-H2O]+ 524.22196 210.5
[M+HCOO]- 586.22290 227.3
[M+CH3COO]- 600.23855 246.8
[M+Na-2H]- 562.19937 216.2
[M]+ 541.22415 224.0
[M]- 541.22525 224.0
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.