CID 3009599

1-cyclohexyl-7-(cyclohexylamino)-6-nitro-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C22H27N3O5
SMILES
C1CCC(CC1)NC2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CCCCC4)[N+](=O)[O-]
InChI
InChI=1S/C22H27N3O5/c26-21-16-11-20(25(29)30)18(23-14-7-3-1-4-8-14)12-19(16)24(13-17(21)22(27)28)15-9-5-2-6-10-15/h11-15,23H,1-10H2,(H,27,28)
InChIKey
DHDAQOFXLLQCAU-UHFFFAOYSA-N
Compound name
1-cyclohexyl-7-(cyclohexylamino)-6-nitro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

413.19507 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.20235 193.8
[M+Na]+ 436.18429 193.6
[M-H]- 412.18779 199.4
[M+NH4]+ 431.22889 200.4
[M+K]+ 452.15823 185.1
[M+H-H2O]+ 396.19233 187.4
[M+HCOO]- 458.19327 206.3
[M+CH3COO]- 472.20892 220.4
[M+Na-2H]- 434.16974 195.2
[M]+ 413.19452 183.9
[M]- 413.19562 183.9
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.