CID 139598144

Avermectin b1a monosaccharide

Structural Information

Molecular Formula
C41H60O11
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)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)\C)C
InChI
InChI=1S/C41H60O11/c1-9-22(2)37-25(5)15-16-40(52-37)20-30-18-29(51-40)14-13-24(4)36(50-33-19-32(46-8)35(43)27(7)48-33)23(3)11-10-12-28-21-47-38-34(42)26(6)17-31(39(44)49-30)41(28,38)45/h10-13,15-17,22-23,25,27,29-38,42-43,45H,9,14,18-21H2,1-8H3/b11-10+,24-13+,28-12+/t22-,23-,25-,27-,29+,30-,31-,32-,33-,34+,35-,36-,37+,38+,40+,41+/m0/s1
InChIKey
ZBVWYDMYMRLKIV-OESCZRLOSA-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)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-hydroxy-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-10,14,16,22-tetraene]-2'-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

12
Patents

728.4136 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.42088 267.8
[M+Na]+ 751.40282 266.6
[M+NH4]+ 746.44742 266.3
[M+K]+ 767.37676 273.4
[M-H]- 727.40632 260.4
[M+Na-2H]- 749.38827 279.8
[M]+ 728.41305 264.7
[M]- 728.41415 264.7
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

patents stripe