CID 479535

Chembl418175

Structural Information

Molecular Formula
C18H22FN3O3
SMILES
CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C(C)C)F)N3CC[C@@H](C3)N
InChI
InChI=1S/C18H22FN3O3/c1-9(2)12-6-13(18(24)25)17(23)22-8-14(19)16(10(3)15(12)22)21-5-4-11(20)7-21/h6,8-9,11H,4-5,7,20H2,1-3H3,(H,24,25)/t11-/m0/s1
InChIKey
KJDGZCGHDXLUNI-NSHDSACASA-N
Compound name
8-[(3S)-3-aminopyrrolidin-1-yl]-7-fluoro-9-methyl-4-oxo-1-propan-2-ylquinolizine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

347.16452 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.17180 182.2
[M+Na]+ 370.15374 190.9
[M-H]- 346.15724 185.1
[M+NH4]+ 365.19834 195.0
[M+K]+ 386.12768 185.9
[M+H-H2O]+ 330.16178 173.6
[M+HCOO]- 392.16272 196.8
[M+CH3COO]- 406.17837 217.6
[M+Na-2H]- 368.13919 177.9
[M]+ 347.16397 180.4
[M]- 347.16507 180.4
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.