CID 465937

Chembl14960

Structural Information

Molecular Formula
C20H26FN3O3
SMILES
CC(C)(C)N1C=C(C(=O)C2=CC(=C(C=C21)N3CCC(C3)CNC)F)C(=O)O
InChI
InChI=1S/C20H26FN3O3/c1-20(2,3)24-11-14(19(26)27)18(25)13-7-15(21)17(8-16(13)24)23-6-5-12(10-23)9-22-4/h7-8,11-12,22H,5-6,9-10H2,1-4H3,(H,26,27)
InChIKey
BOPMLFWOGKLFMW-UHFFFAOYSA-N
Compound name
1-tert-butyl-6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

375.19583 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.20311 191.3
[M+Na]+ 398.18505 198.9
[M-H]- 374.18855 194.1
[M+NH4]+ 393.22965 203.1
[M+K]+ 414.15899 193.8
[M+H-H2O]+ 358.19309 182.6
[M+HCOO]- 420.19403 205.3
[M+CH3COO]- 434.20968 221.5
[M+Na-2H]- 396.17050 190.0
[M]+ 375.19528 190.7
[M]- 375.19638 190.7
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

No patent data available for this compound.