CID 90659239

Rhamnosyl tricyclic spinosyn pseudoaglycone

Structural Information

Molecular Formula
C30H44O9
SMILES
CC[C@H]1CCC[C@@H]([C@H](C(=O)/C=C/[C@H]2[C@@H]3C[C@@H](C[C@H]3C=C[C@H]2/C=C/C(=O)O1)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)C)O
InChI
InChI=1S/C30H44O9/c1-4-20-6-5-7-24(31)16(2)25(32)12-11-22-18(10-13-26(33)38-20)8-9-19-14-21(15-23(19)22)39-30-29(36)28(35)27(34)17(3)37-30/h8-13,16-24,27-31,34-36H,4-7,14-15H2,1-3H3/b12-11+,13-10+/t16-,17+,18+,19-,20+,21-,22-,23-,24+,27+,28-,29-,30+/m1/s1
InChIKey
XLNHRKMLLJUXMU-RFCQDVLTSA-N
Compound name
(1S,2E,6S,10S,11R,13E,15S,16R,18R,20S)-6-ethyl-10-hydroxy-11-methyl-18-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-oxatricyclo[13.7.0.016,20]docosa-2,13,21-triene-4,12-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

548.2985 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.30578 230.1
[M+Na]+ 571.28772 231.4
[M-H]- 547.29122 232.3
[M+NH4]+ 566.33232 230.7
[M+K]+ 587.26166 230.6
[M+H-H2O]+ 531.29576 228.3
[M+HCOO]- 593.29670 229.8
[M+CH3COO]- 607.31235 242.4
[M+Na-2H]- 569.27317 220.1
[M]+ 548.29795 223.0
[M]- 548.29905 223.0
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.