CID 6448767

5-o-demethyl-26-hydroxy-4''-o-((2-methoxyethoxy)methyl)avermectin a1a

Structural Information

Molecular Formula
C52H80O17
SMILES
CCC(C)C1C(C=CC2(O1)CC3CC(O2)C/C=C(/C(C(/C=C/C=C/4\COC5C4(C(C=C(C5O)CO)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OCOCCOC)OC)OC)\C)C
InChI
InChI=1S/C52H80O17/c1-11-29(2)46-32(5)17-18-51(69-46)25-38-22-37(68-51)16-15-31(4)45(30(3)13-12-14-36-27-61-49-44(54)35(26-53)21-39(50(55)65-38)52(36,49)56)66-42-24-41(59-10)48(34(7)64-42)67-43-23-40(58-9)47(33(6)63-43)62-28-60-20-19-57-8/h12-15,17-18,21,29-30,32-34,37-49,53-54,56H,11,16,19-20,22-28H2,1-10H3/b13-12+,31-15+,36-14+
InChIKey
NNPPNOXHGOUBFW-NMCMTHAVSA-N
Compound name
(10'E,14'E,16'E)-2-butan-2-yl-21',24'-dihydroxy-22'-(hydroxymethyl)-12'-[4-methoxy-5-[4-methoxy-5-(2-methoxyethoxymethoxy)-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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

0
Patents

976.53955 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 977.54683 310.2
[M+Na]+ 999.52877 311.5
[M-H]- 975.53227 306.6
[M+NH4]+ 994.57337 310.3
[M+K]+ 1015.5027 303.2
[M+H-H2O]+ 959.53681 301.2
[M+HCOO]- 1021.5378 310.7
[M+CH3COO]- 1035.5534 312.9
[M+Na-2H]- 997.51422 331.0
[M]+ 976.53900 318.8
[M]- 976.54010 318.8
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.