Spectrum VF-NPL-QEHF016407 for Roquefortine C

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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/C22H23N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-9,11-12,17,20,26H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b16-9-/t17-,20-,22+/m0/s1
C22H23N5O2
389.185174976
O=C1C(N=C(O)C2N1C3NC=4C=CC=CC4C3(C2)C(C=C)(C)C)=CC5=CN=CN5
SPWSUFUPTSJWNG-LIMLNZRCSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_UC_1063_p14_G04_POS_QEHF_292.raw
11
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.8539322041622865
0.7724106582942825
412.1743774414062
[M+Na]+
1.3769283703076836 ppm
-5.675345938129794E-4 Da