CID 49768644

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

Structural Information

Molecular Formula
C26H21N5O5S
SMILES
CN1CCN(CC1C2=CC=CC=C2)C3=C(C=C4C(=O)C(=C5N(C4=N3)C6=CC=CC=C6S5)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C26H21N5O5S/c1-28-11-12-29(14-19(28)15-7-3-2-4-8-15)24-18(31(35)36)13-16-22(32)21(26(33)34)25-30(23(16)27-24)17-9-5-6-10-20(17)37-25/h2-10,13,19H,11-12,14H2,1H3,(H,33,34)
InChIKey
AWWGPBHIBYEACC-UHFFFAOYSA-N
Compound name
2-(4-methyl-3-phenylpiperazin-1-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

515.12634 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.13362 217.2
[M+Na]+ 538.11556 224.1
[M-H]- 514.11906 223.9
[M+NH4]+ 533.16016 220.6
[M+K]+ 554.08950 212.8
[M+H-H2O]+ 498.12360 210.1
[M+HCOO]- 560.12454 225.3
[M+CH3COO]- 574.14019 236.4
[M+Na-2H]- 536.10101 221.3
[M]+ 515.12579 218.5
[M]- 515.12689 218.5
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.