Spectrum FiehnHILIC000847 for Venlafaxine

Rating: (*)★(*)★(*)★(*)★(*)★
  • Originally submitted to the Fiehn Lab HILIC 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
PNVNVHUZROJLTJ-UHFFFAOYSA-N
C17H27NO2
277.204179104
OC1(CCCCC1)C(C2=CC=C(OC)C=C2)CN(C)C
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

Mass Spectral Metadata

NameValue
M + 0
positive
HCD (NCE 20-30-40%)
356
2.4436
LC-ESI-QFT
Thermo Q Exactive HF
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.3635572460569585
0.5035199293949476
278.211
[M+H]+
4.130332732991332 ppm
-0.0011491039999782515 Da