Spectrum CCMSLIB00005463904 for CHOLATE

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
81-25-4
221493.0
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
C24H40O5
408.28757437999997
O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
BHQCQFFYRZLCQQ-OELDTZBJSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
Orbitrap
408.288
1
MSV000084494/peak/mzXML/GNPS00002_E2_p.mzXML
MS2
GNPS-MSMLS
Dorrestein, mpanitchpakdi, Kelly Weldon
positive
3.7621073571201427
0.8490776143356366
391.284
[M-H2O+H]+
9.700422199745782 ppm
0.0037956200000053286 Da