CID 56649692

Vaborbactam

Structural Information

Molecular Formula
C12H16BNO5S
SMILES
B1([C@H](CC[C@H](O1)CC(=O)O)NC(=O)CC2=CC=CS2)O
InChI
InChI=1S/C12H16BNO5S/c15-11(7-9-2-1-5-20-9)14-10-4-3-8(6-12(16)17)19-13(10)18/h1-2,5,8,10,18H,3-4,6-7H2,(H,14,15)(H,16,17)/t8-,10-/m0/s1
InChIKey
IOOWNWLVCOUUEX-WPRPVWTQSA-N
Compound name
2-[(3R,6S)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

148
References

1933
Patents

297.08423 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.09151 165.5
[M+Na]+ 320.07345 169.2
[M-H]- 296.07695 169.5
[M+NH4]+ 315.11805 179.5
[M+K]+ 336.04739 167.3
[M+H-H2O]+ 280.08149 159.4
[M+HCOO]- 342.08243 178.2
[M+CH3COO]- 356.09808 195.7
[M+Na-2H]- 318.05890 163.7
[M]+ 297.08368 164.5
[M]- 297.08478 164.5
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