CID 54714108

N-[3-[1-[2-ethyl-4-hydroxy-2-[3-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]-6-oxo-3h-pyran-5-yl]propyl]phenyl]-1-methyl-imidazole-4-sulfonamide

Structural Information

Molecular Formula
C30H34N6O7S2
SMILES
CCC(C1=CC(=CC=C1)NS(=O)(=O)C2=CN(C=N2)C)C3=C(CC(OC3=O)(CC)C4=CC(=CC=C4)NS(=O)(=O)C5=CN(C=N5)C)O
InChI
InChI=1S/C30H34N6O7S2/c1-5-24(20-9-7-11-22(13-20)33-44(39,40)26-16-35(3)18-31-26)28-25(37)15-30(6-2,43-29(28)38)21-10-8-12-23(14-21)34-45(41,42)27-17-36(4)19-32-27/h7-14,16-19,24,33-34,37H,5-6,15H2,1-4H3
InChIKey
HVGDPJHASMYLEQ-UHFFFAOYSA-N
Compound name
N-[3-[1-[2-ethyl-4-hydroxy-2-[3-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]-6-oxo-3H-pyran-5-yl]propyl]phenyl]-1-methylimidazole-4-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

654.19305 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.20033 246.3
[M+Na]+ 677.18227 252.3
[M-H]- 653.18577 257.6
[M+NH4]+ 672.22687 244.8
[M+K]+ 693.15621 248.2
[M+H-H2O]+ 637.19031 239.0
[M+HCOO]- 699.19125 252.6
[M+CH3COO]- 713.20690 264.3
[M+Na-2H]- 675.16772 248.3
[M]+ 654.19250 253.5
[M]- 654.19360 253.5
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.