CID 169502099

Amoxicillin metabolite m3

Structural Information

Molecular Formula
C16H19N3O6S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)CO
InChI
InChI=1S/C16H19N3O6S/c1-16(6-20)11(15(24)25)19-13(23)10(14(19)26-16)18-12(22)9(17)7-2-4-8(21)5-3-7/h2-5,9-11,14,20-21H,6,17H2,1H3,(H,18,22)(H,24,25)/t9-,10-,11+,14-,16?/m1/s1
InChIKey
RDJRMSBUPDIQQL-CYMCBZLMSA-N
Compound name
(2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-(hydroxymethyl)-3-methyl-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

381.09946 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.10674 190.9
[M+Na]+ 404.08868 190.5
[M+NH4]+ 399.13328 191.1
[M+K]+ 420.06262 189.7
[M-H]- 380.09218 186.4
[M+Na-2H]- 402.07413 187.9
[M]+ 381.09891 188.1
[M]- 381.10001 188.1
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.