CID 25197544

Chembl503273

Structural Information

Molecular Formula
C28H21ClFN5O6
SMILES
C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)C4=C(C=C5C(=C4)N(C=C(C5=O)C(=O)O)C6=CC=C(C=C6)F)[N+](=O)[O-]
InChI
InChI=1S/C28H21ClFN5O6/c29-15-1-6-22-21(11-15)31-28(39)34(22)18-7-9-32(10-8-18)24-13-23-19(12-25(24)35(40)41)26(36)20(27(37)38)14-33(23)17-4-2-16(30)3-5-17/h1-6,11-14,18H,7-10H2,(H,31,39)(H,37,38)
InChIKey
NCGAGFBNJSANAA-UHFFFAOYSA-N
Compound name
7-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-1-(4-fluorophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

577.11646 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.12374 232.0
[M+Na]+ 600.10568 238.3
[M-H]- 576.10918 238.3
[M+NH4]+ 595.15028 231.1
[M+K]+ 616.07962 226.1
[M+H-H2O]+ 560.11372 222.2
[M+HCOO]- 622.11466 236.9
[M+CH3COO]- 636.13031 245.4
[M+Na-2H]- 598.09113 231.9
[M]+ 577.11591 230.6
[M]- 577.11701 230.6
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.