Metabolite 6-aminopenicillanic acid

Name

6-aminopenicillanic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

QR0C4R7XVN

CAS number

Not Available

Weight

Average: 216.257
Monoisotopic: 216.05686295

Chemical Formula

C₈H₁₂N₂O₃S

InChI Key

NGHVIOIJCVXTGV-ALEPSDHESA-N

InChI

InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1

IUPAC Name

(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

SMILES

CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
GC-MS Spectrum - GC-EI-TOF	GC-MS	splash10-0uxr-1930000000-8b3dad9f5db3d8512110
GC-MS Spectrum - GC-EI-TOF	GC-MS	splash10-0uxr-1930000000-14be07ea22813265cdf3
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-9200000000-e33fe5dc6f7515fb41d5
MS/MS Spectrum - Linear Ion Trap , negative	LC-MS/MS	splash10-00di-9300000000-e9bd620d9e681c167ae5
MS/MS Spectrum - Linear Ion Trap , negative	LC-MS/MS	splash10-00di-9300000000-d0d73fa955283a4de8e1
MS/MS Spectrum - Linear Ion Trap , positive	LC-MS/MS	splash10-00dr-0900000000-c0222f314effc3d7ad8a
MS/MS Spectrum - Linear Ion Trap , positive	LC-MS/MS	splash10-00dr-0900000000-f17a9cc1b1e04e3b7e71
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0920000000-1bdcd1d2f6a1306919a0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-9500000000-a3b1ce4724222121e282
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0900000000-97e18418c9d756a37f1d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-9200000000-69cd8903c7a05ee513c6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0829-9600000000-94f31f5649d1a280c235
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-9000000000-766302f54e49d015548c

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	146.218236	predicted	DarkChem Lite v0.1.0
[M-H]-	146.460836	predicted	DarkChem Lite v0.1.0
[M-H]-	146.433536	predicted	DarkChem Lite v0.1.0
[M-H]-	153.88203	predicted	DeepCCS 1.0 (2019)
[M+H]+	146.635836	predicted	DarkChem Lite v0.1.0
[M+H]+	146.595036	predicted	DarkChem Lite v0.1.0
[M+H]+	146.549836	predicted	DarkChem Lite v0.1.0
[M+H]+	156.2691	predicted	DeepCCS 1.0 (2019)
[M+Na]+	146.628336	predicted	DarkChem Lite v0.1.0
[M+Na]+	146.699236	predicted	DarkChem Lite v0.1.0
[M+Na]+	162.33316	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties