Metabolite Penicilloic acid

Name

Penicilloic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

3A8ULT6HAQ

CAS number

Not Available

Weight

Average: 352.405
Monoisotopic: 352.10929245

Chemical Formula

C₁₆H₂₀N₂O₅S

InChI Key

HCYWNSXLUZRKJX-UHFFFAOYSA-N

InChI

InChI=1S/C16H20N2O5S/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)

IUPAC Name

2-[carboxy(2-phenylacetamido)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

SMILES

CC1(C)SC(NC1C(O)=O)C(NC(=O)CC1=CC=CC=C1)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00kf-9312000000-434623c8ce300881debc
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0409000000-6dfc652f886260cc8d3d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-114i-0459000000-2f5f267becc8a2ebfaf2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-6902000000-ff558f8dca55c7a48f0d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0abl-6794000000-c42b664996ed5fb89e6f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9210000000-8a69d071ff230e151d88
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-5910000000-b28aabcba670c94aa452

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	187.1550695	predicted	DarkChem Lite v0.1.0
[M-H]-	177.89116	predicted	DeepCCS 1.0 (2019)
[M+H]+	188.0803695	predicted	DarkChem Lite v0.1.0
[M+H]+	180.24916	predicted	DeepCCS 1.0 (2019)
[M+Na]+	187.1630695	predicted	DarkChem Lite v0.1.0
[M+Na]+	186.34232	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties