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 234.8
[M+Na]+ 599.31905 236.1
[M-H]- 575.32255 239.2
[M+NH4]+ 594.36365 238.7
[M+K]+ 615.29299 235.8
[M+H-H2O]+ 559.32709 234.5
[M+HCOO]- 621.32803 235.5
[M+CH3COO]- 635.34368 254.2
[M+Na-2H]- 597.30450 223.0
[M]+ 576.32928 232.1
[M]- 576.33038 232.1
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.