CID 395578

Nsc700284

Structural Information

Molecular Formula
C37H44O11
SMILES
CC(C)C1=CC(=O)OC2=C1C=CC3=C2[C@H]([C@H](C(O3)(C)C)OC(=O)C45CCC(C4(C)C)(C(=O)O5)C)OC(=O)C67CCC(C6(C)C)(C(=O)O7)C
InChI
InChI=1S/C37H44O11/c1-18(2)20-17-22(38)43-24-19(20)11-12-21-23(24)25(44-29(41)36-15-13-34(9,27(39)47-36)32(36,5)6)26(31(3,4)46-21)45-30(42)37-16-14-35(10,28(40)48-37)33(37,7)8/h11-12,17-18,25-26H,13-16H2,1-10H3/t25-,26-,34?,35?,36?,37?/m1/s1
InChIKey
AUFYDGCXSKWZEI-FQNWRLDFSA-N
Compound name
[(9R,10R)-8,8-dimethyl-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-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

664.2884 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.29568 229.6
[M+Na]+ 687.27762 233.4
[M-H]- 663.28112 235.5
[M+NH4]+ 682.32222 233.5
[M+K]+ 703.25156 233.7
[M+H-H2O]+ 647.28566 226.5
[M+HCOO]- 709.28660 235.4
[M+CH3COO]- 723.30225 239.2
[M+Na-2H]- 685.26307 241.8
[M]+ 664.28785 241.1
[M]- 664.28895 241.1
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.