CID 90659227

Spinosyn tricyclic macrolactone

Structural Information

Molecular Formula
C24H34O5
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)O
InChI
InChI=1S/C24H34O5/c1-3-19-5-4-6-22(26)15(2)23(27)11-10-20-16(9-12-24(28)29-19)7-8-17-13-18(25)14-21(17)20/h7-12,15-22,25-26H,3-6,13-14H2,1-2H3/b11-10+,12-9+/t15-,16+,17-,18-,19+,20-,21-,22+/m1/s1
InChIKey
BINMOURRBYQUKD-MBPIVLONSA-N
Compound name
(1S,2E,6S,10S,11R,13E,15S,16R,18R,20S)-6-ethyl-10,18-dihydroxy-11-methyl-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

402.24063 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.24791 196.1
[M+Na]+ 425.22985 200.3
[M-H]- 401.23335 197.6
[M+NH4]+ 420.27445 205.7
[M+K]+ 441.20379 197.1
[M+H-H2O]+ 385.23789 194.5
[M+HCOO]- 447.23883 204.6
[M+CH3COO]- 461.25448 214.7
[M+Na-2H]- 423.21530 190.7
[M]+ 402.24008 188.7
[M]- 402.24118 188.7
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.