CID 6448766

Avermectin a1a, 4''-(acetylamino)-5-o-demethyl-4''-deoxy-26-((2-methoxyethoxy)methoxy)-, (4''r)-

Structural Information

Molecular Formula
C54H83NO17
SMILES
CCC(C)C1C(C=CC2(O1)CC3CC(O2)C/C=C(/C(C(/C=C/C=C/4\COC5C4(C(C=C(C5O)COCOCCOC)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)NC(=O)C)OC)OC)\C)C
InChI
InChI=1S/C54H83NO17/c1-12-30(2)49-33(5)18-19-53(72-49)26-40-23-39(71-53)17-16-32(4)48(69-45-25-43(62-11)50(35(7)67-45)70-44-24-42(61-10)46(34(6)66-44)55-36(8)56)31(3)14-13-15-38-28-65-51-47(57)37(27-64-29-63-21-20-60-9)22-41(52(58)68-40)54(38,51)59/h13-16,18-19,22,30-31,33-35,39-51,57,59H,12,17,20-21,23-29H2,1-11H3,(H,55,56)/b14-13+,32-16+,38-15+
InChIKey
AJVUHKQJTHEJRA-NLGMDJEFSA-N
Compound name
N-[6-[6-[(10'E,14'E,16'E)-2-butan-2-yl-21',24'-dihydroxy-22'-(2-methoxyethoxymethoxymethyl)-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]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1017.5661 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1018.5734 319.4
[M+Na]+ 1040.5553 318.3
[M+NH4]+ 1035.5999 318.7
[M+K]+ 1056.5293 324.6
[M-H]- 1016.5588 313.7
[M+Na-2H]- 1038.5408 335.2
[M]+ 1017.5656 317.8
[M]- 1017.5666 317.8
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.