Spectrum CCMSLIB00000851979 for NCGC00380709-01_C32H36N2O5_(3S,3aR,4S,6S,6aR,7E,10S,11Z,13R,15E,17aR)-6,13-Dihydroxy-3-(1H-indol-3-ylmethyl)-4,10,12-trimethyl-5-methylene-2,3,3a,4,5,6,6a,9,10,13-decahydro-1H-cyclotrideca[d]isoindole-1,14,17-trione

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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
55945-73-8
n/a
C32H36N2O5
528.262422252
O=C1C=CC(=O)C23C(O)=NC(CC4=CNC=5C=CC=CC54)C3C(C(=C)C(O)C2C=CCC(C=C(C)C1O)C)C
InChI=1S/C32H36N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-14,16-17,19,23,25,28-30,33,37-38H,4,8,15H2,1-3H3,(H,34,39)/b10-7?,13-12?,18-14-/t17-,19+,23-,25-,28-,29+,30+,32+/m0/s1
FTBNYQWFSWKCKW-PFZIVNJKSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
528.262
1
positive
A10_GA10_01_7891.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
5.055980235093755
0.7443645252507307
529.27
[M+H]+
0.741118899584849 ppm
-3.92251999983273E-4 Da