Spectrum PM005502 for Diphenoxylate(to be removed)

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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
452.25
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
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

Mass Spectral Metadata

NameValue
PM005502
Bristow AW, Webb KS, Lubben AT, & Halket J
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3CN/HCOOH
QIT
LCQ Deca
50%
ESI
positive
authentic sample
[M+H]+
MS2
1.776194940682089
0.7147934272837271
453
[M+H]+
561.4751964679615 ppm
-0.25434826399998656 Da