CID 139596429

4,8a-hydroxy avermectin b1a

Structural Information

Molecular Formula
C48H72O16
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(=CC(C5O)(C)O)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/C48H72O16/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/h12-15,17-18,23-25,27-31,34-44,49-51,53-54H,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?,44?,46?,47+,48+/m0/s1
InChIKey
OMBXABPRGJUCIC-MYUBZZDVSA-N
Compound name
(2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'Z,24'R)-2-[(2S)-butan-2-yl]-18',21',22',24'-tetrahydroxy-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'-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

904.48206 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.489336 293.0
[M+Na]+ 927.471278 295.3
[M-H]- 903.474784 289.9
[M+NH4]+ 922.515883 293.7
[M+K]+ 943.445218 286.7
[M+H-H2O]+ 887.479320 284.8
[M+HCOO]- 949.480261 294.4
[M+CH3COO]- 963.495911 297.0
[M+Na-2H]- 925.456726 315.1
[M]+ 904.48151142 302.7
[M]- 904.48260858 302.7
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.