CID 25198807

Chembl443395

Structural Information

Molecular Formula
C31H31ClN4O5
SMILES
CC(C)(C)N1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=C(C=C5)Cl)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C31H31ClN4O5/c1-31(2,3)35-19-24(30(38)39)29(37)23-17-27(36(40)41)26(18-25(23)35)33-13-15-34(16-14-33)28(20-7-5-4-6-8-20)21-9-11-22(32)12-10-21/h4-12,17-19,28H,13-16H2,1-3H3,(H,38,39)
InChIKey
WOYHVLDENCIVMO-UHFFFAOYSA-N
Compound name
1-tert-butyl-7-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

574.1983 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.20558 236.5
[M+Na]+ 597.18752 238.4
[M-H]- 573.19102 243.4
[M+NH4]+ 592.23212 234.7
[M+K]+ 613.16146 228.0
[M+H-H2O]+ 557.19556 227.2
[M+HCOO]- 619.19650 240.1
[M+CH3COO]- 633.21215 248.0
[M+Na-2H]- 595.17297 237.3
[M]+ 574.19775 234.3
[M]- 574.19885 234.3
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.