CID 5273530

Chembl363096

Structural Information

Molecular Formula
C36H42O11
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)C
InChI
InChI=1S/C36H42O11/c1-10-34(9)25(44-29(41)36-16-14-33(8,27(39)47-36)31(36,5)6)24(22-20(45-34)12-11-19-18(2)17-21(37)42-23(19)22)43-28(40)35-15-13-32(7,26(38)46-35)30(35,3)4/h11-12,17,24-25H,10,13-16H2,1-9H3/t24-,25-,32?,33?,34?,35?,36?/m1/s1
InChIKey
ZTJILJTVBCCKHD-FYBSZWHESA-N
Compound name
[(9R,10R)-8-ethyl-4,8-dimethyl-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

650.2727 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.27998 221.4
[M+Na]+ 673.26192 232.1
[M-H]- 649.26542 233.4
[M+NH4]+ 668.30652 241.2
[M+K]+ 689.23586 232.9
[M+H-H2O]+ 633.26996 222.5
[M+HCOO]- 695.27090 225.0
[M+CH3COO]- 709.28655 230.2
[M+Na-2H]- 671.24737 239.0
[M]+ 650.27215 236.5
[M]- 650.27325 236.5
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.