CID 475104

Chembl330025

Structural Information

Molecular Formula
C40H42O11
SMILES
CC1([C@@H]([C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3C4=CC=CC=C4)OC(=O)C56CCC(C5(C)C)(C(=O)O6)C)OC(=O)C78CCC(C7(C)C)(C(=O)O8)C)C
InChI
InChI=1S/C40H42O11/c1-34(2)29(48-33(45)40-19-17-38(8,31(43)51-40)36(40,5)6)28(47-32(44)39-18-16-37(7,30(42)50-39)35(39,3)4)26-24(49-34)15-14-22-23(20-25(41)46-27(22)26)21-12-10-9-11-13-21/h9-15,20,28-29H,16-19H2,1-8H3/t28-,29-,37?,38?,39?,40?/m1/s1
InChIKey
FLFXWQYPOIPGTL-GNVNBFNNSA-N
Compound name
[(9R,10R)-8,8-dimethyl-2-oxo-4-phenyl-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

698.2727 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.27998 241.2
[M+Na]+ 721.26192 246.2
[M-H]- 697.26542 247.2
[M+NH4]+ 716.30652 245.4
[M+K]+ 737.23586 245.9
[M+H-H2O]+ 681.26996 229.2
[M+HCOO]- 743.27090 247.1
[M+CH3COO]- 757.28655 250.6
[M+Na-2H]- 719.24737 252.0
[M]+ 698.27215 254.7
[M]- 698.27325 254.7
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.