CID 155543754

Chembl4525723

Structural Information

Molecular Formula
C16H18N4O5S
SMILES
COC1=CC2=NC=CC(=C2C=C1C(=O)N)NC(CS)C(=O)NCC(=O)O
InChI
InChI=1S/C16H18N4O5S/c1-25-13-5-11-8(4-9(13)15(17)23)10(2-3-18-11)20-12(7-26)16(24)19-6-14(21)22/h2-5,12,26H,6-7H2,1H3,(H2,17,23)(H,18,20)(H,19,24)(H,21,22)
InChIKey
YDRDOUSMFHKULC-UHFFFAOYSA-N
Compound name
2-[[2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-sulfanylpropanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.0998 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.10708 183.3
[M+Na]+ 401.08902 189.3
[M+NH4]+ 396.13362 186.6
[M+K]+ 417.06296 185.7
[M-H]- 377.09252 182.8
[M+Na-2H]- 399.07447 184.6
[M]+ 378.09925 183.7
[M]- 378.10035 183.7
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.