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

literature stripe

Patent stripe

patents stripe