CID 90659061

2'-o-methyl-rhamnosyl tetracyclic spinosyn pseudoaglycone

Structural Information

Molecular Formula
C31H46O9
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)O)OC)C)O
InChI
InChI=1S/C31H46O9/c1-5-18-7-6-8-25(32)15(2)27(34)24-13-22-20(23(24)14-26(33)39-18)10-9-17-11-19(12-21(17)22)40-31-30(37-4)29(36)28(35)16(3)38-31/h9-10,13,15-23,25,28-32,35-36H,5-8,11-12,14H2,1-4H3/t15-,16+,17-,18+,19-,20-,21-,22-,23+,25+,28+,29-,30-,31+/m1/s1
InChIKey
MZQOGEPCWATXRH-UOADEYMPSA-N
Compound name
(1S,2R,5S,7R,9R,10S,14R,15S,19S)-7-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-19-ethyl-15-hydroxy-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

562.3142 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.32148 230.7
[M+Na]+ 585.30342 235.6
[M+NH4]+ 580.34802 233.5
[M+K]+ 601.27736 236.7
[M-H]- 561.30692 234.0
[M+Na-2H]- 583.28887 223.2
[M]+ 562.31365 231.4
[M]- 562.31475 231.4
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.