Spectrum PM005501 for Yohimbine

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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
354.19
InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1
BLGXFZZNTVWLAY-SCYLSFHTSA-N
C21H26N2O3
354.19434269199996
O=C(OC)C1C(O)CCC2CN3CCC=4C=5C=CC=CC5NC4C3CC12

Mass Spectral Metadata

NameValue
PM005501
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
1.3669694007491697
0.6221345850802378
355
[M+H]+
569.8949070421522 ppm
-0.20231269199996404 Da