CID 118753340

Chembl3527517

Structural Information

Molecular Formula
C14H15N3O4S
SMILES
COC1=CC2=NC=CC(=C2C=C1C(=O)N)N[C@@H](CS)C(=O)O
InChI
InChI=1S/C14H15N3O4S/c1-21-12-5-10-7(4-8(12)13(15)18)9(2-3-16-10)17-11(6-22)14(19)20/h2-5,11,22H,6H2,1H3,(H2,15,18)(H,16,17)(H,19,20)/t11-/m0/s1
InChIKey
YJEAMDJZVMBVHE-NSHDSACASA-N
Compound name
(2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.07834 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.08562 169.6
[M+Na]+ 344.06756 175.6
[M-H]- 320.07106 170.8
[M+NH4]+ 339.11216 182.2
[M+K]+ 360.04150 172.3
[M+H-H2O]+ 304.07560 162.1
[M+HCOO]- 366.07654 183.6
[M+CH3COO]- 380.09219 210.5
[M+Na-2H]- 342.05301 170.6
[M]+ 321.07779 172.1
[M]- 321.07889 172.1
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.