CID 135410969

Chembl211004

Structural Information

Molecular Formula
C28H28N6O8S2
SMILES
CC(C)CCN1C2=C(C=CC=N2)C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)NC(=O)OCC5=CC=CC=C5)O
InChI
InChI=1S/C28H28N6O8S2/c1-17(2)12-14-34-26-20(9-6-13-29-26)24(35)23(27(34)36)25-30-21-11-10-19(15-22(21)43(38,39)32-25)31-44(40,41)33-28(37)42-16-18-7-4-3-5-8-18/h3-11,13,15,17,31,35H,12,14,16H2,1-2H3,(H,30,32)(H,33,37)
InChIKey
YPEDUBJNABFKJF-UHFFFAOYSA-N
Compound name
benzyl N-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]sulfamoyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

640.141 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.14828 236.1
[M+Na]+ 663.13022 240.6
[M-H]- 639.13372 238.0
[M+NH4]+ 658.17482 233.1
[M+K]+ 679.10416 234.7
[M+H-H2O]+ 623.13826 226.5
[M+HCOO]- 685.13920 237.2
[M+CH3COO]- 699.15485 262.3
[M+Na-2H]- 661.11567 244.8
[M]+ 640.14045 241.5
[M]- 640.14155 241.5
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.