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
2
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 189.1
[M+Na]+ 404.08868 190.1
[M-H]- 380.09218 189.6
[M+NH4]+ 399.13328 194.2
[M+K]+ 420.06262 190.8
[M+H-H2O]+ 364.09672 176.9
[M+HCOO]- 426.09766 196.4
[M+CH3COO]- 440.11331 218.8
[M+Na-2H]- 402.07413 184.6
[M]+ 381.09891 196.6
[M]- 381.10001 196.6
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.