CID 101043513

Diketopiperazines of ampicillin

Structural Information

Molecular Formula
C16H19N3O4S
SMILES
CC1([C@@H](NC(S1)C2C(=O)NC(C(=O)N2)C3=CC=CC=C3)C(=O)O)C
InChI
InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-14(24-16)10-13(21)17-9(12(20)18-10)8-6-4-3-5-7-8/h3-7,9-11,14,19H,1-2H3,(H,17,21)(H,18,20)(H,22,23)/t9?,10?,11-,14?/m0/s1
InChIKey
SYAJCNSGBADDGZ-DGVZPSOQSA-N
Compound name
(4S)-2-(3,6-dioxo-5-phenylpiperazin-2-yl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.10962 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.11690 180.8
[M+Na]+ 372.09884 186.6
[M-H]- 348.10234 181.2
[M+NH4]+ 367.14344 191.1
[M+K]+ 388.07278 180.0
[M+H-H2O]+ 332.10688 174.1
[M+HCOO]- 394.10782 185.0
[M+CH3COO]- 408.12347 201.1
[M+Na-2H]- 370.08429 176.0
[M]+ 349.10907 174.2
[M]- 349.11017 174.2
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.