Spectrum CB000211 for Benzylpenicillin

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
Aminoacids and peptides
InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12?,14-/m1/s1
JGSARLDLIJGVTE-YXHCSQSYSA-N
C16H18N2O4S
334.098728056
O=C(O)C1N2C(=O)C(N=C(O)CC=3C=CC=CC3)C2SC1(C)C

Mass Spectral Metadata

NameValue
CB000211
2018.04.04
Nogawa T, Okano A, CSRS, RIKEN
BY-CC
334.3969
ABSciex API3200 LC/MS system
LC-ESI-QQQ
MS1
positive
4.722920943669379
0.8793966226980869
[M+H]+
335.106698056
0.0 ppm
0.0 Da