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]+ 549.305776 230.1
[M+Na]+ 571.287718 231.4
[M-H]- 547.291224 232.3
[M+NH4]+ 566.332323 230.7
[M+K]+ 587.261658 230.6
[M+H-H2O]+ 531.295760 228.3
[M+HCOO]- 593.296701 229.8
[M+CH3COO]- 607.312351 242.4
[M+Na-2H]- 569.273166 220.1
[M]+ 548.29795142 223.0
[M]- 548.29904858 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.