CID 155543752

Chembl4525721

Structural Information

Molecular Formula
C16H18N4O5S
SMILES
COC1=CC2=NC=CC(=C2C=C1C(=O)N)SC[C@@H](C(=O)NCC(=O)O)N
InChI
InChI=1S/C16H18N4O5S/c1-25-12-5-11-8(4-9(12)15(18)23)13(2-3-19-11)26-7-10(17)16(24)20-6-14(21)22/h2-5,10H,6-7,17H2,1H3,(H2,18,23)(H,20,24)(H,21,22)/t10-/m0/s1
InChIKey
KIYYYNMVXRWPIH-JTQLQIEISA-N
Compound name
2-[[(2R)-2-amino-3-(6-carbamoyl-7-methoxyquinolin-4-yl)sulfanylpropanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.0998 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.107076 183.2
[M+Na]+ 401.089018 186.9
[M-H]- 377.092524 183.3
[M+NH4]+ 396.133623 192.4
[M+K]+ 417.062958 183.9
[M+H-H2O]+ 361.097060 175.0
[M+HCOO]- 423.098001 196.2
[M+CH3COO]- 437.113651 223.4
[M+Na-2H]- 399.074466 182.4
[M]+ 378.09925142 184.7
[M]- 378.10034858 184.7
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.