Dataset

Piperacillin sodium salt, Pentcillin, Pipril, (2S,5R,6R)-6-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, Pipracil

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PT103220 contains the MS2 mass spectrum of Piperacillin sodium salt, Pentcillin, Pipril, (2S,5R,6R)-6-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, Pipracil with the InChIkey IVBHGBMCVLDMKU-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)
SMILES CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O
InChI Key IVBHGBMCVLDMKU-UHFFFAOYSA-N
Molecular Formula C23H27N5O7S
Exact Mass 517.562 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_ReSpect-PT103220
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T21:07:47.938490
MetadataModified 2024-01-11T21:07:48.104034
MetadataPublished 2008-07-25
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL1616926 ChEMBL
MCULE-6569523931 Mcule
1222811 eMolecules
PD067764 ProbesDrugs
4835 PubChem
SCHEMBL4486297 SureChEMBL
The data in this table is sourced from UniChem at EBI.