CID 497852

Chembl349208

Structural Information

Molecular Formula
C38H44O13
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)COC(=O)C
InChI
InChI=1S/C38H44O13/c1-18-20-11-12-22-23(24(20)46-27(40)21(18)17-45-19(2)39)25(47-30(43)37-15-13-35(9,28(41)50-37)33(37,5)6)26(32(3,4)49-22)48-31(44)38-16-14-36(10,29(42)51-38)34(38,7)8/h11-12,25-26H,13-17H2,1-10H3/t25-,26-,35?,36?,37?,38?/m1/s1
InChIKey
ZBEPHGYVTHJNAB-QYPIKLKCSA-N
Compound name
[(9R,10R)-3-(acetyloxymethyl)-4,8,8-trimethyl-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

2
References

0
Patents

708.2782 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.28548 231.3
[M+Na]+ 731.26742 234.8
[M-H]- 707.27092 237.3
[M+NH4]+ 726.31202 235.1
[M+K]+ 747.24136 234.6
[M+H-H2O]+ 691.27546 227.0
[M+HCOO]- 753.27640 237.0
[M+CH3COO]- 767.29205 240.8
[M+Na-2H]- 729.25287 243.7
[M]+ 708.27765 242.1
[M]- 708.27875 242.1
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.