Spectrum CCMSLIB00000850881 for NCGC00169509-02_C30H44O9_(3beta,5beta)-3-[(2,6-Dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy]-5,14-dihydroxy-19-oxocard-20(22)-enolide

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
508-77-0
n/a
InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3/t17-,19+,20-,21+,22-,23+,25+,26-,27-,28+,29+,30+/m1/s1
C30H44O9
548.298532988
O=CC12CCC(OC3OC(C)C(O)C(OC)C3)CC2(O)CCC4C1CCC5(C)C(C6=CC(=O)OC6)CCC45O
XQCGNURMLWFQJR-ZNDDOCHDSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
548.299
1
positive
E9_RE9_01_8034.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
4.6412460525952115
0.8363997864849693
549.306
[M+H]+
0.915679056835025 ppm
-5.029879999938203E-4 Da