CID 49768652

2-(8-(4-methoxybenzyl)-3,4,5,6,7,8-hexahydroisoquinolin-2(1h )-yl)-3-nitro-5,12-dihydro-5-oxobenzothiazolo[3,2-a]-1,8-naphthyridine-6-carboxylic acid

Structural Information

Molecular Formula
C32H24N4O6S
SMILES
COC1=CC=C(C=C1)CC2C3=CC=CC=C3CCN2C4=C(C=C5C(=O)C(=C6N(C5=N4)C7=CC=CC=C7S6)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C32H24N4O6S/c1-42-20-12-10-18(11-13-20)16-24-21-7-3-2-6-19(21)14-15-34(24)30-25(36(40)41)17-22-28(37)27(32(38)39)31-35(29(22)33-30)23-8-4-5-9-26(23)43-31/h2-13,17,24H,14-16H2,1H3,(H,38,39)
InChIKey
VYMFFZTZGBTUTL-UHFFFAOYSA-N
Compound name
2-[1-[(4-methoxyphenyl)methyl]-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

592.14166 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.14894 235.4
[M+Na]+ 615.13088 240.8
[M-H]- 591.13438 243.5
[M+NH4]+ 610.17548 237.2
[M+K]+ 631.10482 230.3
[M+H-H2O]+ 575.13892 226.9
[M+HCOO]- 637.13986 243.1
[M+CH3COO]- 651.15551 251.5
[M+Na-2H]- 613.11633 240.0
[M]+ 592.14111 239.2
[M]- 592.14221 239.2
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.