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]+ 549.305776 227.8
[M+Na]+ 571.287718 229.2
[M-H]- 547.291224 230.0
[M+NH4]+ 566.332323 231.5
[M+K]+ 587.261658 228.0
[M+H-H2O]+ 531.295760 228.3
[M+HCOO]- 593.296701 226.2
[M+CH3COO]- 607.312351 245.3
[M+Na-2H]- 569.273166 216.3
[M]+ 548.29795142 221.5
[M]- 548.29904858 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.