CID 139596833

8a-hydroxy avermectin b1a

Structural Information

Molecular Formula
C48H74O15
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(OC5[C@@]4([C@@H](CC(C5O)C)C(=O)O3)O)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/C48H74O15/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/h12-15,17-18,24-25,27-32,34-45,49-51,53H,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?,45?,47+,48+/m0/s1
InChIKey
QTRXVXOQSMGGHD-UTSCHBFWSA-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]-18',21',24'-trihydroxy-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'-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

890.50275 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 891.51003 295.7
[M+Na]+ 913.49197 293.9
[M+NH4]+ 908.53657 294.2
[M+K]+ 929.46591 302.1
[M-H]- 889.49547 288.7
[M+Na-2H]- 911.47742 310.3
[M]+ 890.50220 293.0
[M]- 890.50330 293.0
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.