CID 479623

Schembl8574325

Structural Information

Molecular Formula
C21H26FN3O3
SMILES
CCNCC1CCN(C1)C2=C(C3=C(C=C(C(=O)N3C=C2F)C(=O)O)C4CC4)C
InChI
InChI=1S/C21H26FN3O3/c1-3-23-9-13-6-7-24(10-13)19-12(2)18-15(14-4-5-14)8-16(21(27)28)20(26)25(18)11-17(19)22/h8,11,13-14,23H,3-7,9-10H2,1-2H3,(H,27,28)
InChIKey
RESXDKIPXRHOHW-UHFFFAOYSA-N
Compound name
1-cyclopropyl-8-[3-(ethylaminomethyl)pyrrolidin-1-yl]-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

387.19583 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.20311 192.0
[M+Na]+ 410.18505 201.3
[M-H]- 386.18855 198.0
[M+NH4]+ 405.22965 198.6
[M+K]+ 426.15899 193.2
[M+H-H2O]+ 370.19309 183.0
[M+HCOO]- 432.19403 207.5
[M+CH3COO]- 446.20968 225.9
[M+Na-2H]- 408.17050 188.7
[M]+ 387.19528 193.8
[M]- 387.19638 193.8
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