CID 488394

Chembl25916

Structural Information

Molecular Formula
C19H24FN3O3
SMILES
CC1(CCN(C1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C(C)(C)C)F)N
InChI
InChI=1S/C19H24FN3O3/c1-18(2,3)23-9-12(17(25)26)16(24)11-7-13(20)15(8-14(11)23)22-6-5-19(4,21)10-22/h7-9H,5-6,10,21H2,1-4H3,(H,25,26)
InChIKey
SYQVDGICCHUKDZ-UHFFFAOYSA-N
Compound name
7-(3-amino-3-methylpyrrolidin-1-yl)-1-tert-butyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

361.18018 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.18746 185.8
[M+Na]+ 384.16940 195.0
[M-H]- 360.17290 188.7
[M+NH4]+ 379.21400 200.2
[M+K]+ 400.14334 190.2
[M+H-H2O]+ 344.17744 178.2
[M+HCOO]- 406.17838 199.6
[M+CH3COO]- 420.19403 217.6
[M+Na-2H]- 382.15485 185.5
[M]+ 361.17963 184.4
[M]- 361.18073 184.4
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