CID 49768645

2-(2,6-dimethylmorpholin-4-yl)-3-nitro-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylic acid

Structural Information

Molecular Formula
C21H18N4O6S
SMILES
CC1CN(CC(O1)C)C2=C(C=C3C(=O)C(=C4N(C3=N2)C5=CC=CC=C5S4)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C21H18N4O6S/c1-10-8-23(9-11(2)31-10)19-14(25(29)30)7-12-17(26)16(21(27)28)20-24(18(12)22-19)13-5-3-4-6-15(13)32-20/h3-7,10-11H,8-9H2,1-2H3,(H,27,28)
InChIKey
SDYBGFJLTLIXAN-UHFFFAOYSA-N
Compound name
2-(2,6-dimethylmorpholin-4-yl)-3-nitro-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

454.0947 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.10198 201.6
[M+Na]+ 477.08392 210.2
[M-H]- 453.08742 207.7
[M+NH4]+ 472.12852 208.4
[M+K]+ 493.05786 201.6
[M+H-H2O]+ 437.09196 197.0
[M+HCOO]- 499.09290 211.1
[M+CH3COO]- 513.10855 225.7
[M+Na-2H]- 475.06937 206.2
[M]+ 454.09415 205.7
[M]- 454.09525 205.7
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.