CID 169501975

Amoxicillin metabolite m2

Structural Information

Molecular Formula
C17H20N2O5S
SMILES
C[C@H](C1=CC=C(C=C1)O)C(=O)N[C@H]2[C@@H]3N(C2=O)[C@H](C(S3)(C)C)C(=O)O
InChI
InChI=1S/C17H20N2O5S/c1-8(9-4-6-10(20)7-5-9)13(21)18-11-14(22)19-12(16(23)24)17(2,3)25-15(11)19/h4-8,11-12,15,20H,1-3H3,(H,18,21)(H,23,24)/t8-,11-,12+,15-/m1/s1
InChIKey
LSHQTRSAVZLTSK-UPSWMWPXSA-N
Compound name
(2S,5R,6R)-6-[[(2R)-2-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.10928 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.11656 186.3
[M+Na]+ 387.09850 188.3
[M+NH4]+ 382.14310 188.1
[M+K]+ 403.07244 186.0
[M-H]- 363.10200 182.8
[M+Na-2H]- 385.08395 184.8
[M]+ 364.10873 184.4
[M]- 364.10983 184.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.