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]+ 905.48934 293.0
[M+Na]+ 927.47128 295.3
[M-H]- 903.47478 289.9
[M+NH4]+ 922.51588 293.7
[M+K]+ 943.44522 286.7
[M+H-H2O]+ 887.47932 284.8
[M+HCOO]- 949.48026 294.4
[M+CH3COO]- 963.49591 297.0
[M+Na-2H]- 925.45673 315.1
[M]+ 904.48151 302.7
[M]- 904.48261 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.