CID 479537

8-((s)-3-amino-pyrrolidin-1-yl)-7-fluoro-1-isopropenyl-9-methyl-4-oxo-4h-quinolizine-3-carboxylic acid

Structural Information

Molecular Formula
C18H20FN3O3
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/C18H20FN3O3/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/h6,8,11H,1,4-5,7,20H2,2-3H3,(H,24,25)/t11-/m0/s1
InChIKey
WIPASSOQCOVGEI-NSHDSACASA-N
Compound name
8-[(3S)-3-aminopyrrolidin-1-yl]-7-fluoro-9-methyl-4-oxo-1-prop-1-en-2-ylquinolizine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

345.14886 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.15614 181.0
[M+Na]+ 368.13808 190.0
[M-H]- 344.14158 183.9
[M+NH4]+ 363.18268 193.8
[M+K]+ 384.11202 184.4
[M+H-H2O]+ 328.14612 172.6
[M+HCOO]- 390.14706 195.9
[M+CH3COO]- 404.16271 216.9
[M+Na-2H]- 366.12353 176.8
[M]+ 345.14831 178.5
[M]- 345.14941 178.5
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.