CID 131752194

Spinosin a

Structural Information

Molecular Formula
C39H42O19
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3C4=C(C=C5C(=C4O)C(=O)C=C(O5)C6=CC=C(C=C6)O)OC)CO)O)O)O)O)O
InChI
InChI=1S/C39H42O19/c1-51-21-13-22-28(19(42)12-20(55-22)17-5-7-18(41)8-6-17)33(47)29(21)37-38(35(49)31(45)25(14-40)56-37)58-39-36(50)34(48)32(46)26(57-39)15-54-27(43)9-4-16-10-23(52-2)30(44)24(11-16)53-3/h4-13,25-26,31-32,34-41,44-50H,14-15H2,1-3H3/b9-4+
InChIKey
BFWPTYMTWQBGHH-RUDMXATFSA-N
Compound name
[6-[4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

83
Patents

814.23206 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.23934 272.5
[M+Na]+ 837.22128 273.9
[M+NH4]+ 832.26588 273.5
[M+K]+ 853.19522 279.2
[M-H]- 813.22478 268.1
[M+Na-2H]- 835.20673 294.8
[M]+ 814.23151 272.0
[M]- 814.23261 272.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe