Spectrum VF-NPL-QEHF002918 for 7-Aminocephalosporanic Acid

Rating: (*)★(*)★(*)★(*)★(*)☆
  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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
InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/m1/s1
C10H12N2O5S
272.046692484
O=C(O)C1=C(COC(=O)C)CSC2N1C(=O)C2N
HSHGZXNAXBPPDL-HZGVNTEJSA-N

Mass Spectral Metadata

NameValue
45HCD
NP_C1_208_p1_G11_POS_QEHF_222.raw
12
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.220672053092005
0.729737141085566
273.0539855957031
[M+H]+
2.4789540991435484 ppm
-6.768882968799517E-4 Da