CID 25197397

Chembl465535

Structural Information

Molecular Formula
C26H24N4O8
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)C(=O)C5COC6=CC=CC=C6O5)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C26H24N4O8/c31-24-16-11-20(30(35)36)19(12-18(16)29(15-5-6-15)13-17(24)26(33)34)27-7-9-28(10-8-27)25(32)23-14-37-21-3-1-2-4-22(21)38-23/h1-4,11-13,15,23H,5-10,14H2,(H,33,34)
InChIKey
DQMNVMAKKRKUAW-UHFFFAOYSA-N
Compound name
1-cyclopropyl-7-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

520.1594 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.16668 218.8
[M+Na]+ 543.14862 222.2
[M-H]- 519.15212 227.6
[M+NH4]+ 538.19322 212.4
[M+K]+ 559.12256 215.0
[M+H-H2O]+ 503.15666 210.4
[M+HCOO]- 565.15760 225.0
[M+CH3COO]- 579.17325 240.1
[M+Na-2H]- 541.13407 220.8
[M]+ 520.15885 217.2
[M]- 520.15995 217.2
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.