CID 488384

Schembl9685920

Structural Information

Molecular Formula
C21H26FN3O3
SMILES
CC(C)(C)N1C=C(C(=O)C2=CC(=C(C=C21)N3CC4CCC(C3)N4C)F)C(=O)O
InChI
InChI=1S/C21H26FN3O3/c1-21(2,3)25-11-15(20(27)28)19(26)14-7-16(22)18(8-17(14)25)24-9-12-5-6-13(10-24)23(12)4/h7-8,11-13H,5-6,9-10H2,1-4H3,(H,27,28)
InChIKey
GNGUWCPRUDOETC-UHFFFAOYSA-N
Compound name
1-tert-butyl-6-fluoro-7-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

387.19583 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.20311 197.7
[M+Na]+ 410.18505 206.0
[M-H]- 386.18855 198.4
[M+NH4]+ 405.22965 209.4
[M+K]+ 426.15899 200.1
[M+H-H2O]+ 370.19309 188.7
[M+HCOO]- 432.19403 205.2
[M+CH3COO]- 446.20968 223.2
[M+Na-2H]- 408.17050 196.0
[M]+ 387.19528 196.7
[M]- 387.19638 196.7
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

patents stripe