CID 486503

Chembl306336

Structural Information

Molecular Formula
C39H49NO11
SMILES
CCN(CC)CC1=CC2=C(C3=C(C=C2)OC([C@@H]([C@@H]3OC(=O)C45CCC(C4(C)C)(C(=O)O5)C)OC(=O)C67CCC(C6(C)C)(C(=O)O7)C)(C)C)OC1=O
InChI
InChI=1S/C39H49NO11/c1-11-40(12-2)20-22-19-21-13-14-23-24(25(21)46-28(22)41)26(47-31(44)38-17-15-36(9,29(42)50-38)34(38,5)6)27(33(3,4)49-23)48-32(45)39-18-16-37(10,30(43)51-39)35(39,7)8/h13-14,19,26-27H,11-12,15-18,20H2,1-10H3/t26-,27-,36?,37?,38?,39?/m1/s1
InChIKey
TUIMHIBJZZZHRQ-QBSPXOFPSA-N
Compound name
[(9R,10R)-3-(diethylaminomethyl)-8,8-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

3
References

0
Patents

707.33057 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.33785 237.8
[M+Na]+ 730.31979 241.5
[M-H]- 706.32329 243.6
[M+NH4]+ 725.36439 241.8
[M+K]+ 746.29373 242.2
[M+H-H2O]+ 690.32783 232.8
[M+HCOO]- 752.32877 243.5
[M+CH3COO]- 766.34442 247.1
[M+Na-2H]- 728.30524 251.9
[M]+ 707.33002 251.2
[M]- 707.33112 251.2
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.