Spectrum FiehnHILIC001890 for Diphenoxylate

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
HYPPXZBJBPSRLK-UHFFFAOYSA-N
C30H32N2O2
452.246378264
N#CC(C=1C=CC=CC1)(C=2C=CC=CC2)CCN3CCC(C(=O)OCC)(C=4C=CC=CC4)CC3
InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3

Mass Spectral Metadata

NameValue
M + 0
15 eV
positive
109
1.441683
35 eV
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
2.9289709039327496
0.5634264839080902
453.2562
[M+H]+
4.085406884653509 ppm
0.001851735999991888 Da