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
4
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 297.3
[M+Na]+ 911.47632 298.6
[M-H]- 887.47982 293.5
[M+NH4]+ 906.52092 297.5
[M+K]+ 927.45026 291.0
[M+H-H2O]+ 871.48436 288.6
[M+HCOO]- 933.48530 298.1
[M+CH3COO]- 947.50095 300.7
[M+Na-2H]- 909.46177 318.5
[M]+ 888.48655 306.0
[M]- 888.48765 306.0
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.