Spectrum VF-NPL-LTQ001089 for Ajmaline

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  • Originally submitted to the Vaniya/Fiehn Natural Products 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
InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11?,14?,15-,16?,17-,18?,19+,20+/m0/s1
C20H26N2O2
326.199428072
OC1N2C3CC(C1CC)C4C(O)C5(C=6C=CC=CC6N(C)C35)CC24
CJDRUOGAGYHKKD-FYGXBCQKSA-N

Mass Spectral Metadata

NameValue
35
MX_C1_441_p08_C07_01_POS_iTree_02.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
2.4896179365627202
0.7641326484679826
327.2397155761719
[M+H]+
98.75789103099538 ppm
0.0323175041718855 Da