CID 139594220

8a-oxo avermectin b1a

Structural Information

Molecular Formula
C48H72O15
SMILES
CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\C(=O)OC5[C@@]4([C@@H](CC(C5O)C)C(=O)O3)O)C)OC6C[C@@H]([C@H]([C@@H](O6)C)OC7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C
InChI
InChI=1S/C48H72O15/c1-11-24(2)42-27(5)17-18-47(63-42)23-32-20-31(62-47)16-15-26(4)41(59-38-22-36(55-10)43(30(8)57-38)60-37-21-35(54-9)40(50)29(7)56-37)25(3)13-12-14-33-45(51)61-44-39(49)28(6)19-34(46(52)58-32)48(33,44)53/h12-15,17-18,24-25,27-32,34-44,49-50,53H,11,16,19-23H2,1-10H3/b13-12+,26-15+,33-14+/t24-,25-,27-,28?,29-,30-,31+,32-,34-,35-,36-,37?,38?,39?,40-,41-,42+,43-,44?,47+,48+/m0/s1
InChIKey
ARMREMCMHUFPIX-HSIJQWITSA-N
Compound name
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'Z,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(4S,5S,6S)-5-[(4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16-triene]-2',18'-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

888.4871 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.49438 295.3
[M+Na]+ 911.47632 293.5
[M+NH4]+ 906.52092 293.8
[M+K]+ 927.45026 301.8
[M-H]- 887.47982 288.4
[M+Na-2H]- 909.46177 310.1
[M]+ 888.48655 292.6
[M]- 888.48765 292.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.