CID 90658688

2',3'-o-methyl-rhamnosyl tetracyclic spinosyn pseudoaglycone

Structural Information

Molecular Formula
C32H48O9
SMILES
CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)OC)OC)C)O
InChI
InChI=1S/C32H48O9/c1-6-19-8-7-9-26(33)16(2)28(35)25-14-23-21(24(25)15-27(34)40-19)11-10-18-12-20(13-22(18)23)41-32-31(38-5)30(37-4)29(36)17(3)39-32/h10-11,14,16-24,26,29-33,36H,6-9,12-13,15H2,1-5H3/t16-,17+,18-,19+,20-,21-,22-,23-,24+,26+,29+,30-,31-,32+/m1/s1
InChIKey
XDCIOTHEPAPFRV-LIFZQOIMSA-N
Compound name
(1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-15-hydroxy-7-[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

576.32983 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.33711 234.6
[M+Na]+ 599.31905 239.9
[M+NH4]+ 594.36365 237.6
[M+K]+ 615.29299 240.4
[M-H]- 575.32255 238.4
[M+Na-2H]- 597.30450 227.5
[M]+ 576.32928 235.6
[M]- 576.33038 235.6
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

No patent data available for this compound.