CID 169501969

Amoxicillin metabolite m4

Structural Information

Molecular Formula
C16H17N3O6S
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)C=O
InChI
InChI=1S/C16H17N3O6S/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/h2-6,9-11,14,21H,17H2,1H3,(H,18,22)(H,24,25)/t9-,10-,11+,14-,16?/m1/s1
InChIKey
LHMJKPIHFZSGQO-CYMCBZLMSA-N
Compound name
(2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-formyl-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

379.0838 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.09108 187.8
[M+Na]+ 402.07302 189.6
[M-H]- 378.07652 189.8
[M+NH4]+ 397.11762 193.7
[M+K]+ 418.04696 190.4
[M+H-H2O]+ 362.08106 175.6
[M+HCOO]- 424.08200 196.8
[M+CH3COO]- 438.09765 220.0
[M+Na-2H]- 400.05847 183.8
[M]+ 379.08325 196.4
[M]- 379.08435 196.4
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.