CID 49768653

2-(1,4-dihydro-7-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-3-nitro-5,12-dihydro-5-oxobenzothiazolo[3,2-a]-1,8-naphthyridine-6-carboxylic acid

Structural Information

Molecular Formula
C22H18N4O7S
SMILES
C1CN(CCC12OCCO2)C3=C(C=C4C(=O)C(=C5N(C4=N3)C6=CC=CC=C6S5)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C22H18N4O7S/c27-17-12-11-14(26(30)31)19(24-7-5-22(6-8-24)32-9-10-33-22)23-18(12)25-13-3-1-2-4-15(13)34-20(25)16(17)21(28)29/h1-4,11H,5-10H2,(H,28,29)
InChIKey
MNFGZNXRMCIFGC-UHFFFAOYSA-N
Compound name
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-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

482.08963 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.09691 201.5
[M+Na]+ 505.07885 208.8
[M-H]- 481.08235 210.2
[M+NH4]+ 500.12345 209.3
[M+K]+ 521.05279 202.7
[M+H-H2O]+ 465.08689 198.2
[M+HCOO]- 527.08783 209.8
[M+CH3COO]- 541.10348 225.8
[M+Na-2H]- 503.06430 207.1
[M]+ 482.08908 204.4
[M]- 482.09018 204.4
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.