CID 49768648

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

Structural Information

Molecular Formula
C25H25N5O5S
SMILES
C1CCN(CC1)C2CCN(CC2)C3=C(C=C4C(=O)C(=C5N(C4=N3)C6=CC=CC=C6S5)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C25H25N5O5S/c31-21-16-14-18(30(34)35)23(28-12-8-15(9-13-28)27-10-4-1-5-11-27)26-22(16)29-17-6-2-3-7-19(17)36-24(29)20(21)25(32)33/h2-3,6-7,14-15H,1,4-5,8-13H2,(H,32,33)
InChIKey
HXWJOLAMCOQOMU-UHFFFAOYSA-N
Compound name
3-nitro-5-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-[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

507.15765 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.16493 211.8
[M+Na]+ 530.14687 215.7
[M-H]- 506.15037 217.0
[M+NH4]+ 525.19147 215.2
[M+K]+ 546.12081 205.0
[M+H-H2O]+ 490.15491 204.9
[M+HCOO]- 552.15585 216.4
[M+CH3COO]- 566.17150 233.5
[M+Na-2H]- 528.13232 214.7
[M]+ 507.15710 208.6
[M]- 507.15820 208.6
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.