CID 12087378

Amoxicillin 2,5-diketopiperazine

Structural Information

Molecular Formula
C16H19N3O5S
SMILES
CC1([C@@H](N[C@H](S1)C2C(=O)NC(C(=O)N2)C3=CC=C(C=C3)O)C(=O)O)C
InChI
InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-14(25-16)10-13(22)17-9(12(21)18-10)7-3-5-8(20)6-4-7/h3-6,9-11,14,19-20H,1-2H3,(H,17,22)(H,18,21)(H,23,24)/t9?,10?,11-,14+/m0/s1
InChIKey
IIZCCQJEPBWGJU-YXLKDIQASA-N
Compound name
(2R,4S)-2-[5-(4-hydroxyphenyl)-3,6-dioxopiperazin-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

11
Patents

365.10455 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.11183 183.7
[M+Na]+ 388.09377 191.0
[M+NH4]+ 383.13837 188.1
[M+K]+ 404.06771 187.0
[M-H]- 364.09727 182.6
[M+Na-2H]- 386.07922 185.5
[M]+ 365.10400 184.3
[M]- 365.10510 184.3
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