CID 488513

Schembl7501265

Structural Information

Molecular Formula
C23H21FN2O3
SMILES
CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CCC5=CC=CC=C5C4
InChI
InChI=1S/C23H21FN2O3/c1-13-20-17(15-6-7-15)10-18(23(28)29)22(27)26(20)12-19(24)21(13)25-9-8-14-4-2-3-5-16(14)11-25/h2-5,10,12,15H,6-9,11H2,1H3,(H,28,29)
InChIKey
GFHPWLIDZNAARY-UHFFFAOYSA-N
Compound name
1-cyclopropyl-8-(3,4-dihydro-1H-isoquinolin-2-yl)-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

392.15363 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.16091 197.1
[M+Na]+ 415.14285 207.5
[M-H]- 391.14635 203.4
[M+NH4]+ 410.18745 202.4
[M+K]+ 431.11679 199.2
[M+H-H2O]+ 375.15089 186.0
[M+HCOO]- 437.15183 209.6
[M+CH3COO]- 451.16748 205.0
[M+Na-2H]- 413.12830 196.9
[M]+ 392.15308 197.6
[M]- 392.15418 197.6
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.