Spectrum CCMSLIB00005723375 for Okadaic acid

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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/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1
C44H68O13
804.4659922359999
O=C(O)C(O)(C)CC1OC2(OC(CC(=C2)C)C(C=CC3OC4(OC5C(O)C(=C)C(OC5CC4)C(O)CC(C)C6OC7(OCCCC7)CCC6C)CC3)C)C(O)CC1
QNDVLZJODHBUFM-WFXQOWMNSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
Orbitrap
0.0
1
f.daniel/200604_RedTide/Pos/MZXML/Breve-Oka_10000ngmL.mzXML;
MS2
GNPS-LIBRARY
Daniel Petras, daniel
positive
4.755124222172158
0.8527918986005459
805.474
[M+H]+
0.04688419505299615 ppm
3.7764000126117026E-5 Da