Spectrum CCMSLIB00005464561 for RAFFINOSE

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
17629-30-0
InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16?,17?,18+/m1/s1
C18H32O16
504.169034944
OCC1OC(OCC2OC(OC3(OC(CO)C(O)C3O)CO)C(O)C(O)C2O)C(O)C(O)C1O
MUPFEKGTMRGPLJ-BQCSWRFHSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
Orbitrap
504.169
-1
MSV000084496/peak/mzXML/GNPS00007_E7_n.mzXML
MS2
GNPS-MSMLS
Dorrestein, mpanitchpakdi, Kelly Weldon
negative
2.6651219446865153
0.6591857901702911
503.162
[M-H]-
0.47908228362440497 ppm
2.4105599999302285E-4 Da