CID 6448765

(4''r)-4''-(acetylamino)-26-(benzoyloxy)-5-o-demethyl-4''-deoxyavermectin a1a

Structural Information

Molecular Formula
C57H79NO16
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)COC(=O)C6=CC=CC=C6)C(=O)O3)O)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@@H](O8)C)NC(=O)C)OC)OC)\C)C
InChI
InChI=1S/C57H79NO16/c1-11-31(2)51-34(5)22-23-56(74-51)28-42-25-41(73-56)21-20-33(4)50(71-47-27-45(65-10)52(36(7)69-47)72-46-26-44(64-9)48(35(6)68-46)58-37(8)59)32(3)16-15-19-40-30-66-53-49(60)39(24-43(55(62)70-42)57(40,53)63)29-67-54(61)38-17-13-12-14-18-38/h12-20,22-24,31-32,34-36,41-53,60,63H,11,21,25-30H2,1-10H3,(H,58,59)/b16-15+,33-20+,40-19+/t31-,32-,34-,35-,36-,41+,42-,43-,44-,45-,46-,47-,48+,49+,50-,51+,52-,53+,56+,57+/m0/s1
InChIKey
LGPYZAGLCSSKDH-ICNYASAVSA-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)-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-5-acetamido-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-3,11',13'-trimethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-22'-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1033.5399 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1034.5472 324.6
[M+Na]+ 1056.5291 326.7
[M-H]- 1032.5326 324.1
[M+NH4]+ 1051.5737 326.0
[M+K]+ 1072.5031 318.0
[M+H-H2O]+ 1016.5372 313.1
[M+HCOO]- 1078.5381 325.9
[M+CH3COO]- 1092.5538 327.7
[M+Na-2H]- 1054.5146 348.1
[M]+ 1033.5394 343.1
[M]- 1033.5404 343.1
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.