CID 6448355

4a-hydroxyavermectin b1

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\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)CO)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C
InChI
InChI=1S/C48H72O15/c1-10-25(2)43-28(5)16-17-47(63-43)22-34-19-33(62-47)15-14-27(4)42(60-39-21-37(55-9)44(30(7)58-39)61-38-20-36(54-8)40(50)29(6)57-38)26(3)12-11-13-32-24-56-45-41(51)31(23-49)18-35(46(52)59-34)48(32,45)53/h11-14,16-18,25-26,28-30,33-45,49-51,53H,10,15,19-24H2,1-9H3/b12-11+,27-14+,32-13+/t25-,26-,28-,29-,30-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-,45+,47+,48+/m0/s1
InChIKey
JHPQMIYGLDWIFR-DJWQYEELSA-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)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-22'-(hydroxymethyl)-3,11',13'-trimethylspiro[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

4
Patents

888.4871 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.49438 295.4
[M+Na]+ 911.47632 293.9
[M+NH4]+ 906.52092 294.0
[M+K]+ 927.45026 301.8
[M-H]- 887.47982 288.7
[M+Na-2H]- 909.46177 309.8
[M]+ 888.48655 292.9
[M]- 888.48765 292.9
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

patents stripe