Spectrum CCMSLIB00000080503 for MLS000563157-01!

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
C30H48O4
472.355260016
O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5C(O)CC4(C)C3(C)CC1
InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21?,22-,23?,27+,28+,29+,30-/m0/s1
KLHSKTMVSOWVLD-FADATJPDSA-N

Mass Spectral Metadata

NameValue
MS2
LC-ESI
NIH Natural Product Library
qTof
472.355
1
p2-H09_GH9_01_18069.mzXML
GNPS-NIH-NATURALPRODUCTSLIBRARY
vphelan, Dorrestein, VVP/LMS
positive
5.313358183988845
0.9226339313670103
473.363
[M+H]+
0.48591884027493454 ppm
-2.3001599998906386E-4 Da