CID 465565

Pd162282

Structural Information

Molecular Formula
C21H26FN3O4
SMILES
CC(C)N1CCN(CC1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F
InChI
InChI=1S/C21H26FN3O4/c1-12(2)23-6-8-24(9-7-23)18-16(22)10-14-17(20(18)29-3)25(13-4-5-13)11-15(19(14)26)21(27)28/h10-13H,4-9H2,1-3H3,(H,27,28)
InChIKey
AFQHQDNOTGYNLP-UHFFFAOYSA-N
Compound name
1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-(4-propan-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

403.19073 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.19801 202.7
[M+Na]+ 426.17995 211.4
[M-H]- 402.18345 206.7
[M+NH4]+ 421.22455 205.4
[M+K]+ 442.15389 204.4
[M+H-H2O]+ 386.18799 191.8
[M+HCOO]- 448.18893 212.8
[M+CH3COO]- 462.20458 227.3
[M+Na-2H]- 424.16540 198.7
[M]+ 403.19018 204.0
[M]- 403.19128 204.0
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.