CID 155543751

Chembl4525720

Structural Information

Molecular Formula
C14H15N3O4S
SMILES
COC1=CC2=NC=CC(=C2C=C1C(=O)N)SC[C@@H](C(=O)O)N
InChI
InChI=1S/C14H15N3O4S/c1-21-11-5-10-7(4-8(11)13(16)18)12(2-3-17-10)22-6-9(15)14(19)20/h2-5,9H,6,15H2,1H3,(H2,16,18)(H,19,20)/t9-/m0/s1
InChIKey
DTUXVIWJRKTNNR-VIFPVBQESA-N
Compound name
(2R)-2-amino-3-(6-carbamoyl-7-methoxyquinolin-4-yl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.07834 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.08562 170.1
[M+Na]+ 344.06756 178.4
[M+NH4]+ 339.11216 175.2
[M+K]+ 360.04150 173.7
[M-H]- 320.07106 170.3
[M+Na-2H]- 342.05301 172.3
[M]+ 321.07779 171.3
[M]- 321.07889 171.3
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.