Spectrum VF-NPL-QEHF000001 for Oxytetracycline

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  • 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/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1
C22H24N2O9
460.148180348
O=C1C(C(=N)O)=C(O)C2(O)C(=O)C3=C(O)C=4C(O)=CC=CC4C(O)(C)C3C(O)C2C1N(C)C
OWFJMIVZYSDULZ-PXOLEDIWSA-N

Mass Spectral Metadata

NameValue
35HCD
120_1_NEG_QEHF_04.raw
11
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.855263277721716
0.793876539694239
459.1408996582031
[M-H]-
0.010214286879665364 ppm
-4.689796867296536E-6 Da