CID 177626113

4a(2)a(2)-oxoavermectin b1a

Structural Information

Molecular Formula
C48H70O14
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\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H](C(=O)[C@@H](O7)C)OC)OC)\C)C
InChI
InChI=1S/C48H70O14/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/h12-15,17-19,25-26,28,30-31,33-40,42-45,49,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,42-,43+,44-,45+,47+,48+/m0/s1
InChIKey
GPAWMCYJUHBIBY-JMQJWMQBSA-N
Compound name
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-4-methoxy-5-[(2R,4S,6S)-4-methoxy-6-methyl-5-oxooxan-2-yl]oxy-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-10,14,16,22-tetraene]-2'-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

870.47656 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 871.48384 296.1
[M+Na]+ 893.46578 297.8
[M-H]- 869.46928 292.7
[M+NH4]+ 888.51038 296.5
[M+K]+ 909.43972 289.6
[M+H-H2O]+ 853.47382 286.7
[M+HCOO]- 915.47476 297.2
[M+CH3COO]- 929.49041 299.7
[M+Na-2H]- 891.45123 316.7
[M]+ 870.47601 306.2
[M]- 870.47711 306.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.