Spectrum CCMSLIB00005721956 for NCGC00384828-01! [IIN-based: Match]

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/C29H35NO7/c1-17(31)34-16-28(4)23-8-11-29(5)24(27(23,3)10-9-25(28)35-18(2)32)13-20-22(37-29)14-21(36-26(20)33)19-7-6-12-30-15-19/h6-7,12,14-15,23-25H,8-11,13,16H2,1-5H3/t23-,24?,25+,27+,28+,29-/m1/s1
C29H35NO7
509.24135246000003
O=C1OC(=CC=2OC3(C)CCC4C(C)(COC(=O)C)C(OC(=O)C)CCC4(C)C3CC12)C=5C=NC=CC5
LNZRIIIDRGIMHV-CBDOUEBYSA-N

Mass Spectral Metadata

NameValue
MS2
LC-ESI
Commercial
Orbitrap
509.241
1
MSV0000083472_NIH_NP_QE_Pos2_0i1min_r80_mergeMSMS.mgf
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
Pieter Dorrestein, mpanitchpakdi, lfnothias/robinschmid
positive
1.5760506094166737
0.757920132798488
510.249
[M+H]+
0.6319659617298332 ppm
-3.2246000000668573E-4 Da