Spectrum CCMSLIB00005722531 for NCGC00385070-01! [IIN-based on: CCMSLIB00000848875]

Rating: (*)★(*)★(*)★(*)★(*)☆

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/C24H32O6/c1-13-9-15-11-17(25-3)21(27-5)23(29-7)19(15)20-16(10-14(13)2)12-18(26-4)22(28-6)24(20)30-8/h11-14H,9-10H2,1-8H3/t13-,14+
C24H32O6
416.21988874399995
O(C1=CC2=C(C(OC)=C1OC)C3=C(OC)C(OC)=C(OC)C=C3CC(C)C(C)C2)C
JEJFTTRHGBKKEI-OKILXGFUSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
Orbitrap
416.22
1
MSV0000083472_NIH_NP_QE_Pos2_0i1min_r80_mergeMSMS.mgf
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
Pieter Dorrestein, mpanitchpakdi, lfnothias/robinschmid
positive
0.46026513240162337
0.16996181688740103
855.428
[2M+Na]+
1.8090219164145493 ppm
-0.0015474879999146651 Da