CID 25198808

Chembl463479

Structural Information

Molecular Formula
C25H24N4O7
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)CC5=CC6=C(C=C5)OCO6)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C25H24N4O7/c30-24-17-10-21(29(33)34)20(11-19(17)28(16-2-3-16)13-18(24)25(31)32)27-7-5-26(6-8-27)12-15-1-4-22-23(9-15)36-14-35-22/h1,4,9-11,13,16H,2-3,5-8,12,14H2,(H,31,32)
InChIKey
RALMGMLFWXPFKV-UHFFFAOYSA-N
Compound name
7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

492.1645 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.17178 211.8
[M+Na]+ 515.15372 216.9
[M-H]- 491.15722 221.7
[M+NH4]+ 510.19832 208.8
[M+K]+ 531.12766 208.6
[M+H-H2O]+ 475.16176 205.4
[M+HCOO]- 537.16270 221.2
[M+CH3COO]- 551.17835 234.5
[M+Na-2H]- 513.13917 213.1
[M]+ 492.16395 212.0
[M]- 492.16505 212.0
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.