CID 49768651

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

Structural Information

Molecular Formula
C29H25N5O6S
SMILES
CC(C)(C)NC(=O)C1C2=CC=CC=C2CCN1C3=C(C=C4C(=O)C(=C5N(C4=N3)C6=CC=CC=C6S5)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C29H25N5O6S/c1-29(2,3)31-26(36)22-16-9-5-4-8-15(16)12-13-32(22)25-19(34(39)40)14-17-23(35)21(28(37)38)27-33(24(17)30-25)18-10-6-7-11-20(18)41-27/h4-11,14,22H,12-13H2,1-3H3,(H,31,36)(H,37,38)
InChIKey
FMORBAVINSUMNN-UHFFFAOYSA-N
Compound name
2-[1-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-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

571.1525 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.15978 228.7
[M+Na]+ 594.14172 233.2
[M-H]- 570.14522 234.0
[M+NH4]+ 589.18632 231.8
[M+K]+ 610.11566 224.2
[M+H-H2O]+ 554.14976 223.3
[M+HCOO]- 616.15070 235.4
[M+CH3COO]- 630.16635 249.7
[M+Na-2H]- 592.12717 236.3
[M]+ 571.15195 232.1
[M]- 571.15305 232.1
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.