Spectrum WA001400 for Methysergide

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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
InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15-,19+/m0/s1
KPJZHOPZRAFDTN-YZVOILCLSA-N
C21H27N3O2
353.21032710400004
OC(=NC(CO)CC)C1C=C2C3=CC=CC4=C3C(=CN4C)CC2N(C)C1

Mass Spectral Metadata

NameValue
WA001400
Nihon Waters K.K.
2016.01.19 (Created 2007.08.01, modified 2011.05.06)
CC BY-NC
353.21033
ZQ, Waters
LC-ESI-Q
MS1
ESI
11.590 min
2.1 mm id - 3. 5{mu}m XTerra C18MS
35 C
15 V, 30 V
ignore rel.int. < 5
positive
0.6605441018878295
0.41041912632021216