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

literature stripe

Patent stripe

patents stripe