CID 169502003

Amoxicillin metabolite m5

Structural Information

Molecular Formula
C16H17N3O7S
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)O
InChI
InChI=1S/C16H17N3O7S/c1-16(15(25)26)10(14(23)24)19-12(22)9(13(19)27-16)18-11(21)8(17)6-2-4-7(20)5-3-6/h2-5,8-10,13,20H,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t8-,9-,10+,13-,16?/m1/s1
InChIKey
NGOMLVVXMFBMPS-DNGXBPSFSA-N
Compound name
(2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.07874 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.08602 194.1
[M+Na]+ 418.06796 192.9
[M+NH4]+ 413.11256 193.4
[M+K]+ 434.04190 193.3
[M-H]- 394.07146 188.7
[M+Na-2H]- 416.05341 190.4
[M]+ 395.07819 190.8
[M]- 395.07929 190.8
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.