CID 25199215

Chembl463888

Structural Information

Molecular Formula
C20H25N3O6
SMILES
CC1CN(CC(O1)C)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C(C)(C)C)[N+](=O)[O-]
InChI
InChI=1S/C20H25N3O6/c1-11-8-21(9-12(2)29-11)16-7-15-13(6-17(16)23(27)28)18(24)14(19(25)26)10-22(15)20(3,4)5/h6-7,10-12H,8-9H2,1-5H3,(H,25,26)
InChIKey
BQZVHMPXEVFAQV-UHFFFAOYSA-N
Compound name
1-tert-butyl-7-(2,6-dimethylmorpholin-4-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

403.17435 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.18163 194.9
[M+Na]+ 426.16357 201.0
[M-H]- 402.16707 199.5
[M+NH4]+ 421.20817 201.5
[M+K]+ 442.13751 194.6
[M+H-H2O]+ 386.17161 190.5
[M+HCOO]- 448.17255 206.7
[M+CH3COO]- 462.18820 219.4
[M+Na-2H]- 424.14902 198.5
[M]+ 403.17380 194.6
[M]- 403.17490 194.6
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.