CID 139598305

8a-oxo-hydroxy avermectin b1a

Structural Information

Molecular Formula
C48H70O16
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(=CC([C@H]5O)(C)O)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/C48H70O16/c1-11-24(2)40-27(5)17-18-47(64-40)22-31-19-30(63-47)16-15-26(4)39(60-37-21-35(56-10)41(29(7)58-37)61-36-20-34(55-9)38(49)28(6)57-36)25(3)13-12-14-32-44(51)62-43-42(50)46(8,53)23-33(45(52)59-31)48(32,43)54/h12-15,17-18,23-25,27-31,34-43,49-50,53-54H,11,16,19-22H2,1-10H3/b13-12+,26-15+,32-14+/t24-,25-,27-,28-,29-,30+,31-,34-,35-,36?,37?,38-,39-,40+,41-,42-,43?,46?,47+,48+/m0/s1
InChIKey
ZYBQZTRBRQQAOX-VQQRKIQGSA-N
Compound name
(2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'Z,21'S,24'R)-2-[(2S)-butan-2-yl]-21',22',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-1(23),10,14,16-tetraene]-2',18'-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

902.4664 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.47368 292.3
[M+Na]+ 925.45562 294.4
[M-H]- 901.45912 289.4
[M+NH4]+ 920.50022 292.9
[M+K]+ 941.42956 285.3
[M+H-H2O]+ 885.46366 283.9
[M+HCOO]- 947.46460 293.6
[M+CH3COO]- 961.48025 296.3
[M+Na-2H]- 923.44107 314.1
[M]+ 902.46585 301.9
[M]- 902.46695 301.9
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.