CID 482765

Chembl162529

Structural Information

Molecular Formula
C38H46O11
SMILES
CC1=CC2=C([C@H]([C@H](C(O2)(C)C)OC(=O)C34CCC(C3(C)C)(C(=O)O4)C)OC(=O)C56CCC(C5(C)C)(C(=O)O6)C)C7=C1C(=CC(=O)O7)C(C)C
InChI
InChI=1S/C38H46O11/c1-18(2)20-17-22(39)44-25-23(20)19(3)16-21-24(25)26(45-30(42)37-14-12-35(10,28(40)48-37)33(37,6)7)27(32(4,5)47-21)46-31(43)38-15-13-36(11,29(41)49-38)34(38,8)9/h16-18,26-27H,12-15H2,1-11H3/t26-,27-,35?,36?,37?,38?/m1/s1
InChIKey
QBMZXEAHPGFWHJ-DLTLBTIQSA-N
Compound name
[(9R,10R)-5,8,8-trimethyl-2-oxo-4-propan-2-yl-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-h]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

678.304 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.31128 230.9
[M+Na]+ 701.29322 235.1
[M-H]- 677.29672 237.0
[M+NH4]+ 696.33782 235.0
[M+K]+ 717.26716 234.8
[M+H-H2O]+ 661.30126 226.5
[M+HCOO]- 723.30220 236.9
[M+CH3COO]- 737.31785 240.7
[M+Na-2H]- 699.27867 243.8
[M]+ 678.30345 243.0
[M]- 678.30455 243.0
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.