Spectrum VF-NPL-LTQ004372 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
35
MX_UC_1063_p14_G04_NEG_iTree_02.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.05802122037707961
0.08370692690433842
388.22355763505146
M-H
117.60919231576717 ppm
0.04565865905141209 Da