CID 90657543

Spinosyn macrolactone

Structural Information

Molecular Formula
C24H38O6
SMILES
CC[C@H]1CCC[C@@H]([C@H]([C@@H](C/C=C/[C@@H](C[C@@H](C/C=C/C=C/C=C/C(=O)O1)O)O)O)C)O
InChI
InChI=1S/C24H38O6/c1-3-21-13-10-15-23(28)18(2)22(27)14-9-12-20(26)17-19(25)11-7-5-4-6-8-16-24(29)30-21/h4-9,12,16,18-23,25-28H,3,10-11,13-15,17H2,1-2H3/b6-4+,7-5+,12-9+,16-8+/t18-,19+,20-,21-,22+,23-/m0/s1
InChIKey
FNIKCWYOGPPYQT-ZGLMDMDISA-N
Compound name
(3E,5E,7E,10R,12R,13E,16R,17R,18S,22S)-22-ethyl-10,12,16,18-tetrahydroxy-17-methyl-1-oxacyclodocosa-3,5,7,13-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

422.26685 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.27413 202.3
[M+Na]+ 445.25607 204.5
[M-H]- 421.25957 201.6
[M+NH4]+ 440.30067 205.3
[M+K]+ 461.23001 202.0
[M+H-H2O]+ 405.26411 200.0
[M+HCOO]- 467.26505 210.4
[M+CH3COO]- 481.28070 208.1
[M+Na-2H]- 443.24152 196.4
[M]+ 422.26630 192.2
[M]- 422.26740 192.2
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.