CID 6448983

22,23-dihydro-5-o-demethyl-26-((2-methoxyethoxy)methoxy)avermectin a1a

Structural Information

Molecular Formula
C52H82O17
SMILES
CC[C@H](C)[C@@H]1[C@H](CC[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)COCOCCOC)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C
InChI
InChI=1S/C52H82O17/c1-11-29(2)47-32(5)17-18-51(69-47)25-38-22-37(68-51)16-15-31(4)46(66-43-24-41(59-10)48(34(7)64-43)67-42-23-40(58-9)44(53)33(6)63-42)30(3)13-12-14-36-27-62-49-45(54)35(26-61-28-60-20-19-57-8)21-39(50(55)65-38)52(36,49)56/h12-15,21,29-30,32-34,37-49,53-54,56H,11,16-20,22-28H2,1-10H3/b13-12+,31-15+,36-14+/t29-,30-,32-,33-,34-,37+,38-,39-,40-,41-,42-,43-,44-,45+,46-,47+,48-,49+,51+,52+/m0/s1
InChIKey
LRCJTKFGIGIPAE-WVCPODIMSA-N
Compound name
(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-22-(2-methoxyethoxymethoxymethyl)-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

978.5552 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 979.56248 311.8
[M+Na]+ 1001.5444 312.6
[M-H]- 977.54792 307.7
[M+NH4]+ 996.58902 311.6
[M+K]+ 1017.5184 304.7
[M+H-H2O]+ 961.55246 302.8
[M+HCOO]- 1023.5534 311.9
[M+CH3COO]- 1037.5691 314.1
[M+Na-2H]- 999.52987 332.6
[M]+ 978.55465 319.0
[M]- 978.55575 319.0
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.