Spectrum CCMSLIB00000078110 for Ivermectin

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
70288-86-7, 71827-03-7
C48H74O14
874.507857048
O=C1OC2CC(OC3(OC(C(C)CC)C(C)CC3)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)C(O)C(OC)C5)C(OC)C4)C(C=CC=C6COC7C(O)C(=CC1C67O)C)C
InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35+,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1
AZSNMRSAGSSBNP-TYECJXEWSA-N

Mass Spectral Metadata

NameValue
MS2
LC-ESI
Commercial
qTof
874.508
1
Plate2_21_40_GG6_01_16494.mzXML
GNPS-SELLECKCHEM-FDA-PART2
negarg, Garg_Neha, Dorrestein
positive
3.820790121567132
0.5982248811221336
897.497
[M+Na]+
0.6986630596753057 ppm
-6.270480000694079E-4 Da