CID 5273532

Chembl364600

Structural Information

Molecular Formula
C37H44O11
SMILES
CCC1([C@@H]([C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3C)OC(=O)C45CCC(C4(C)C)(C(=O)O5)C)OC(=O)C67CCC(C6(C)C)(C(=O)O7)C)CC
InChI
InChI=1S/C37H44O11/c1-10-35(11-2)26(45-30(42)37-17-15-34(9,28(40)48-37)32(37,6)7)25(23-21(46-35)13-12-20-19(3)18-22(38)43-24(20)23)44-29(41)36-16-14-33(8,27(39)47-36)31(36,4)5/h12-13,18,25-26H,10-11,14-17H2,1-9H3/t25-,26-,33?,34?,36?,37?/m1/s1
InChIKey
CTEIAPFBGSCHOB-BUHKODEXSA-N
Compound name
[(9R,10R)-8,8-diethyl-4-methyl-2-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-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

664.2884 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.29568 225.1
[M+Na]+ 687.27762 235.3
[M-H]- 663.28112 236.8
[M+NH4]+ 682.32222 244.4
[M+K]+ 703.25156 236.1
[M+H-H2O]+ 647.28566 226.1
[M+HCOO]- 709.28660 228.4
[M+CH3COO]- 723.30225 271.1
[M+Na-2H]- 685.26307 241.4
[M]+ 664.28785 239.4
[M]- 664.28895 239.4
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.