CID 6323246

Chembl2068465

Structural Information

Molecular Formula
C10H15BN4O6S
SMILES
B(CNC(=O)/C(=N/OC(C)(C)C(=O)O)/C1=CSC(=N1)N)(O)O
InChI
InChI=1S/C10H15BN4O6S/c1-10(2,8(17)18)21-15-6(5-3-22-9(12)14-5)7(16)13-4-11(19)20/h3,19-20H,4H2,1-2H3,(H2,12,14)(H,13,16)(H,17,18)/b15-6+
InChIKey
ZECCQELUYUPTSB-GIDUJCDVSA-N
Compound name
2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-(boronomethylamino)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

330.08054 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.08782 170.2
[M+Na]+ 353.06976 172.7
[M-H]- 329.07326 169.0
[M+NH4]+ 348.11436 181.5
[M+K]+ 369.04370 172.0
[M+H-H2O]+ 313.07780 162.9
[M+HCOO]- 375.07874 183.7
[M+CH3COO]- 389.09439 207.6
[M+Na-2H]- 351.05521 169.2
[M]+ 330.07999 170.4
[M]- 330.08109 170.4
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

patents stripe