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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.