Spectrum CCMSLIB00005722218 for NCGC00381425-01!8-hydroxy-8-(3-octyloxiran-2-yl)octanoic acid [IIN-based on: CCMSLIB00000846585]

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/C18H34O4/c1-2-3-4-5-6-10-13-16-18(22-16)15(19)12-9-7-8-11-14-17(20)21/h15-16,18-19H,2-14H2,1H3,(H,20,21)
C18H34O4
314.245709568
O=C(O)CCCCCCC(O)C1OC1CCCCCCCC
GQEOLYBERRZZCE-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
Orbitrap
314.246
1
MSV0000083472_NIH_NP_QE_Pos2_0i1min_r80_mergeMSMS.mgf
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
Pieter Dorrestein, mpanitchpakdi, lfnothias/robinschmid
positive
2.6799210855143896
0.9896127791219042
611.489
[2M-H2O+H]+
8.096407294455814 ppm
0.004950864000079491 Da