CID 3011174

Chembl361705

Structural Information

Molecular Formula
C37H44O12
SMILES
CCOCC1=CC(=O)C2=C(O1)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
InChI
InChI=1S/C37H44O12/c1-10-43-18-19-17-21(38)20-11-12-22-23(24(20)44-19)25(45-29(41)36-15-13-34(8,27(39)48-36)32(36,4)5)26(31(2,3)47-22)46-30(42)37-16-14-35(9,28(40)49-37)33(37,6)7/h11-12,17,25-26H,10,13-16,18H2,1-9H3/t25-,26-,34?,35?,36?,37?/m1/s1
InChIKey
DHQFJKOGIXARHY-FQNWRLDFSA-N
Compound name
[(9R,10R)-2-(ethoxymethyl)-8,8-dimethyl-4-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

680.28326 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.29054 231.1
[M+Na]+ 703.27248 234.8
[M-H]- 679.27598 236.1
[M+NH4]+ 698.31708 234.6
[M+K]+ 719.24642 235.3
[M+H-H2O]+ 663.28052 226.5
[M+HCOO]- 725.28146 236.5
[M+CH3COO]- 739.29711 240.4
[M+Na-2H]- 701.25793 242.3
[M]+ 680.28271 239.9
[M]- 680.28381 239.9
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.