CID 90658056

Rhamnosyl tetracyclic spinosyn pseudoaglycone

Structural Information

Molecular Formula
C30H44O9
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)O)C)O
InChI
InChI=1S/C30H44O9/c1-4-17-6-5-7-24(31)14(2)26(33)23-12-21-19(22(23)13-25(32)38-17)9-8-16-10-18(11-20(16)21)39-30-29(36)28(35)27(34)15(3)37-30/h8-9,12,14-22,24,27-31,34-36H,4-7,10-11,13H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21-,22+,24+,27+,28-,29-,30+/m1/s1
InChIKey
IDLAOOFFVYMLHU-NTRHVAJKSA-N
Compound name
(1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-15-hydroxy-14-methyl-7-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-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

1
References

0
Patents

548.2985 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.30578 227.8
[M+Na]+ 571.28772 229.2
[M-H]- 547.29122 230.0
[M+NH4]+ 566.33232 231.5
[M+K]+ 587.26166 228.0
[M+H-H2O]+ 531.29576 228.3
[M+HCOO]- 593.29670 226.2
[M+CH3COO]- 607.31235 245.3
[M+Na-2H]- 569.27317 216.3
[M]+ 548.29795 221.5
[M]- 548.29905 221.5
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.