Spectrum VF-NPL-LTQ005077 for Parfumine

Rating: (*)★(*)★(*)★(*)★(*)☆
  • 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/C20H19NO5/c1-21-6-5-11-7-16(24-2)14(22)8-13(11)20(21)9-12-3-4-15-18(26-10-25-15)17(12)19(20)23/h3-4,7-8,22H,5-6,9-10H2,1-2H3
C20H19NO5
353.12632270800003
O=C1C2=C3OCOC3=CC=C2CC14C5=CC(O)=C(OC)C=C5CCN4C
AHNUBWYOIHCGFN-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
MX_UC_1826_p23_B10_POS_iTree_02.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.9663412441975412
0.6004215737257331
354.16884358723956
M-H
5787.62620245734 ppm
2.0497968792395227 Da