CID 135410982

Chembl208595

Structural Information

Molecular Formula
C29H30N8O8S2
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)NC5=CC=CC(=C5)C(=O)NCC(=O)N)O
InChI
InChI=1S/C29H30N8O8S2/c1-16(2)10-12-37-27-20(7-4-11-31-27)25(39)24(29(37)41)26-33-21-9-8-19(14-22(21)46(42,43)36-26)35-47(44,45)34-18-6-3-5-17(13-18)28(40)32-15-23(30)38/h3-9,11,13-14,16,34-35,39H,10,12,15H2,1-2H3,(H2,30,38)(H,32,40)(H,33,36)
InChIKey
VFNARZIFGNALQP-UHFFFAOYSA-N
Compound name
N-(2-amino-2-oxoethyl)-3-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]sulfamoylamino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

682.1628 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.17008 235.1
[M+Na]+ 705.15202 244.3
[M-H]- 681.15552 231.0
[M+NH4]+ 700.19662 238.3
[M+K]+ 721.12596 229.5
[M+H-H2O]+ 665.16006 217.9
[M+HCOO]- 727.16100 239.9
[M+CH3COO]- 741.17665 243.6
[M+Na-2H]- 703.13747 251.6
[M]+ 682.16225 270.1
[M]- 682.16335 270.1
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.