CID 399459

Chembl423428

Structural Information

Molecular Formula
C38H44O11
SMILES
CC1([C@@H]([C@@H](C2=C(O1)C=CC3=C2OC(=O)C4=C3CCCC4)OC(=O)C56CCC(C5(C)C)(C(=O)O6)C)OC(=O)C78CCC(C7(C)C)(C(=O)O8)C)C
InChI
InChI=1S/C38H44O11/c1-32(2)26(46-31(43)38-18-16-36(8,29(41)49-38)34(38,5)6)25(45-30(42)37-17-15-35(7,28(40)48-37)33(37,3)4)23-22(47-32)14-13-20-19-11-9-10-12-21(19)27(39)44-24(20)23/h13-14,25-26H,9-12,15-18H2,1-8H3/t25-,26-,35?,36?,37?,38?/m1/s1
InChIKey
UJNLTLUNIGHSRZ-QYPIKLKCSA-N
Compound name
[(3R,4R)-2,2-dimethyl-6-oxo-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-3,4,7,8,9,10-hexahydroisochromeno[3,4-f]chromen-4-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

676.2884 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.29568 245.8
[M+Na]+ 699.27762 248.8
[M-H]- 675.28112 250.1
[M+NH4]+ 694.32222 248.9
[M+K]+ 715.25156 250.5
[M+H-H2O]+ 659.28566 226.9
[M+HCOO]- 721.28660 250.5
[M+CH3COO]- 735.30225 254.0
[M+Na-2H]- 697.26307 255.1
[M]+ 676.28785 254.6
[M]- 676.28895 254.6
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.