CID 399458

Nsc710298

Structural Information

Molecular Formula
C41H44O11
SMILES
CC1=C(C(=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)C8=CC=CC=C8
InChI
InChI=1S/C41H44O11/c1-21-23-15-16-24-26(27(23)47-30(42)25(21)22-13-11-10-12-14-22)28(48-33(45)40-19-17-38(8,31(43)51-40)36(40,4)5)29(35(2,3)50-24)49-34(46)41-20-18-39(9,32(44)52-41)37(41,6)7/h10-16,28-29H,17-20H2,1-9H3/t28-,29-,38?,39?,40?,41?/m1/s1
InChIKey
FKJIOSBFVZSDSX-HVXXEMIGSA-N
Compound name
[(9R,10R)-4,8,8-trimethyl-2-oxo-3-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

712.2884 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.29568 242.5
[M+Na]+ 735.27762 247.8
[M-H]- 711.28112 248.8
[M+NH4]+ 730.32222 246.9
[M+K]+ 751.25156 247.0
[M+H-H2O]+ 695.28566 236.8
[M+HCOO]- 757.28660 248.6
[M+CH3COO]- 771.30225 252.1
[M+Na-2H]- 733.26307 254.0
[M]+ 712.28785 256.5
[M]- 712.28895 256.5
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.