CID 479538

Chembl417628

Structural Information

Molecular Formula
C18H20FN3O3
SMILES
CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)CC=C)F)N3CC[C@@H](C3)N
InChI
InChI=1S/C18H20FN3O3/c1-3-4-11-7-13(18(24)25)17(23)22-9-14(19)16(10(2)15(11)22)21-6-5-12(20)8-21/h3,7,9,12H,1,4-6,8,20H2,2H3,(H,24,25)/t12-/m0/s1
InChIKey
LFVVRZIZSIADBG-LBPRGKRZSA-N
Compound name
8-[(3S)-3-aminopyrrolidin-1-yl]-7-fluoro-9-methyl-4-oxo-1-prop-2-enylquinolizine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

345.14886 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.15614 181.4
[M+Na]+ 368.13808 190.7
[M-H]- 344.14158 184.2
[M+NH4]+ 363.18268 194.3
[M+K]+ 384.11202 184.4
[M+H-H2O]+ 328.14612 172.6
[M+HCOO]- 390.14706 197.2
[M+CH3COO]- 404.16271 215.9
[M+Na-2H]- 366.12353 178.2
[M]+ 345.14831 179.5
[M]- 345.14941 179.5
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

No patent data available for this compound.