Spectrum VF-NPL-LTQ000635 for rabelomycin

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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/C19H14O6/c1-19(25)6-8-5-11(21)15-16(13(8)12(22)7-19)17(23)9-3-2-4-10(20)14(9)18(15)24/h2-5,20-21,25H,6-7H2,1H3
C19H14O6
338.079038168
O=C1C=2C=CC=C(O)C2C(=O)C3=C(O)C=C4C(C(=O)CC(O)(C)C4)=C13
JJOLHRYZQSDLSA-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
MX_C1_170_p13_G08_POS_iTree_04.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.9747606767465211
0.7292186370632158
361.1363399339759
M-H
66635.71373175964 ppm
24.064577765975855 Da