CID 49768655

2-(4,4-dimethyloxazolidin-3-yl)-3-nitro-5,12-dihydro-5-oxobenzothiazolo[3,2-a]-1,8-naphthyridine-6-carboxylic acid

Structural Information

Molecular Formula
C20H16N4O6S
SMILES
CC1(COCN1C2=C(C=C3C(=O)C(=C4N(C3=N2)C5=CC=CC=C5S4)C(=O)O)[N+](=O)[O-])C
InChI
InChI=1S/C20H16N4O6S/c1-20(2)8-30-9-22(20)17-12(24(28)29)7-10-15(25)14(19(26)27)18-23(16(10)21-17)11-5-3-4-6-13(11)31-18/h3-7H,8-9H2,1-2H3,(H,26,27)
InChIKey
VCMKWJCLNDRDOI-UHFFFAOYSA-N
Compound name
2-(4,4-dimethyl-1,3-oxazolidin-3-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

440.07904 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.08632 196.9
[M+Na]+ 463.06826 207.2
[M-H]- 439.07176 204.2
[M+NH4]+ 458.11286 208.3
[M+K]+ 479.04220 199.5
[M+H-H2O]+ 423.07630 194.5
[M+HCOO]- 485.07724 209.3
[M+CH3COO]- 499.09289 220.2
[M+Na-2H]- 461.05371 202.2
[M]+ 440.07849 203.4
[M]- 440.07959 203.4
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.