Spectrum VF-NPL-QEHF016413 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
389.18517497600004
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_296.raw
14
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.9389440615882254
0.7054619263190111
407.218994140625
[M+NH4]+
11.691093597225596 ppm
-0.004760835375066108 Da