Spectrum VF-NPL-LTQ000478 for Venlafaxine

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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/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
C17H27NO2
277.20417910400005
OC1(CCCCC1)C(C2=CC=C(OC)C=C2)CN(C)C
PNVNVHUZROJLTJ-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
EXPO_E11_5ppm_POS_iTree_01.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.5539650404583136
0.7992026166950631
278.20364849384015
M+H
30.555351110312415 ppm
-0.008500610159899225 Da