CID 479792

1-cyclopropyl-8-(5,7-dihydro-pyrrolo[3,4-b]pyridin-6-yl)-7-fluoro-9-methyl-4-oxo-4h-quinolizine-3-carboxylic acid

Structural Information

Molecular Formula
C21H18FN3O3
SMILES
CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CC5=C(C4)N=CC=C5
InChI
InChI=1S/C21H18FN3O3/c1-11-18-14(12-4-5-12)7-15(21(27)28)20(26)25(18)9-16(22)19(11)24-8-13-3-2-6-23-17(13)10-24/h2-3,6-7,9,12H,4-5,8,10H2,1H3,(H,27,28)
InChIKey
BPONDENPBHMBFN-UHFFFAOYSA-N
Compound name
1-cyclopropyl-8-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

379.1332 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.14048 195.0
[M+Na]+ 402.12242 207.2
[M-H]- 378.12592 201.1
[M+NH4]+ 397.16702 201.5
[M+K]+ 418.09636 198.2
[M+H-H2O]+ 362.13046 185.0
[M+HCOO]- 424.13140 209.0
[M+CH3COO]- 438.14705 203.8
[M+Na-2H]- 400.10787 193.6
[M]+ 379.13265 197.7
[M]- 379.13375 197.7
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.