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]+ 379.10708 183.2
[M+Na]+ 401.08902 186.9
[M-H]- 377.09252 183.3
[M+NH4]+ 396.13362 192.4
[M+K]+ 417.06296 183.9
[M+H-H2O]+ 361.09706 175.0
[M+HCOO]- 423.09800 196.2
[M+CH3COO]- 437.11365 223.4
[M+Na-2H]- 399.07447 182.4
[M]+ 378.09925 184.7
[M]- 378.10035 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.