Spectrum CCMSLIB00005720157 for Cycleanine

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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/C38H42N2O6/c1-39-17-15-25-21-31(41-3)35(43-5)37-33(25)29(39)19-23-7-11-28(12-8-23)46-38-34-26(22-32(42-4)36(38)44-6)16-18-40(2)30(34)20-24-9-13-27(45-37)14-10-24/h7-14,21-22,29-30H,15-20H2,1-6H3/t29-,30-/m1/s1
C38H42N2O6
622.304287064
O1C2=CC=C(C=C2)CC3C4=C(OC5=CC=C(C=C5)CC6C7=C1C(OC)=C(OC)C=C7CCN6C)C(OC)=C(OC)C=C4CCN3C
ANOXEUSGZWSCQL-LOYHVIPDSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
qTof
622.304
1
f.pilepoga/Alkalo ANGERS/cycleamine_3.mgf;
MS2
GNPS-LIBRARY
pilepoga, Le Pogam
positive
1.7812041365980518
0.856578124893639
623.316
[M+H]+
6.004877140937414 ppm
0.0037429359999805456 Da