CID 156531442

Amoxicillin metabolite m6

Structural Information

Molecular Formula
C15H19N3O3S
SMILES
CC1(CN2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C
InChI
InChI=1S/C15H19N3O3S/c1-15(2)7-18-13(21)11(14(18)22-15)17-12(20)10(16)8-3-5-9(19)6-4-8/h3-6,10-11,14,19H,7,16H2,1-2H3,(H,17,20)/t10-,11-,14-/m1/s1
InChIKey
WJMDWZIISRREBK-JTNHKYCSSA-N
Compound name
(2R)-2-amino-N-[(5R,6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(4-hydroxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

321.11472 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.12200 175.2
[M+Na]+ 344.10394 178.6
[M-H]- 320.10744 178.8
[M+NH4]+ 339.14854 184.9
[M+K]+ 360.07788 178.4
[M+H-H2O]+ 304.11198 163.0
[M+HCOO]- 366.11292 186.6
[M+CH3COO]- 380.12857 211.4
[M+Na-2H]- 342.08939 172.8
[M]+ 321.11417 182.8
[M]- 321.11527 182.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe