CID 473137

Chembl431132

Structural Information

Molecular Formula
C37H44O10S
SMILES
CCCC1=CC(=S)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/C37H44O10S/c1-10-11-19-18-22(48)42-24-20(19)12-13-21-23(24)25(43-29(40)36-16-14-34(8,27(38)46-36)32(36,4)5)26(31(2,3)45-21)44-30(41)37-17-15-35(9,28(39)47-37)33(37,6)7/h12-13,18,25-26H,10-11,14-17H2,1-9H3/t25-,26-,34?,35?,36?,37?/m1/s1
InChIKey
NONCQKMBFSNUNE-FQNWRLDFSA-N
Compound name
[(9R,10R)-8,8-dimethyl-4-propyl-2-sulfanylidene-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

680.2655 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.27278 225.6
[M+Na]+ 703.25472 235.5
[M-H]- 679.25822 236.2
[M+NH4]+ 698.29932 245.0
[M+K]+ 719.22866 237.1
[M+H-H2O]+ 663.26276 228.7
[M+HCOO]- 725.26370 225.7
[M+CH3COO]- 739.27935 233.7
[M+Na-2H]- 701.24017 229.3
[M]+ 680.26495 243.1
[M]- 680.26605 243.1
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.