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]+ 577.337106 234.8
[M+Na]+ 599.319048 236.1
[M-H]- 575.322554 239.2
[M+NH4]+ 594.363653 238.7
[M+K]+ 615.292988 235.8
[M+H-H2O]+ 559.327090 234.5
[M+HCOO]- 621.328031 235.5
[M+CH3COO]- 635.343681 254.2
[M+Na-2H]- 597.304496 223.0
[M]+ 576.32928142 232.1
[M]- 576.33037858 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.