CID 3013713

[(9r,10r)-6-tert-butyl-4-methyl-2-oxo-10-(1,7,7-trimethyl-2-oxo-3-oxabicyclo[2.2.1]heptane-4-carbonyl)oxy-9,10-dihydro-8h-thiopyrano[2,3-h]chromen-9-yl] 1,7,7-trimethyl-2-oxo-3-oxabicyclo[2.2.1]heptane-4-carboxylate

Structural Information

Molecular Formula
C37H44O10S
SMILES
CC1=CC(=O)OC2=C3[C@H]([C@H](CSC3=C(C=C12)C(C)(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/c1-18-15-22(38)44-24-19(18)16-20(31(2,3)4)26-23(24)25(45-30(42)37-14-12-35(10,28(40)47-37)33(37,7)8)21(17-48-26)43-29(41)36-13-11-34(9,27(39)46-36)32(36,5)6/h15-16,21,25H,11-14,17H2,1-10H3/t21-,25-,34?,35?,36?,37?/m0/s1
InChIKey
QBEVWZDATVTMBN-MPIDPYIRSA-N
Compound name
[(9R,10R)-6-tert-butyl-4-methyl-2-oxo-10-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydro-8H-thiopyrano[2,3-h]chromen-9-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 233.0
[M+Na]+ 703.25472 241.4
[M-H]- 679.25822 243.2
[M+NH4]+ 698.29932 252.1
[M+K]+ 719.22866 243.3
[M+H-H2O]+ 663.26276 236.9
[M+HCOO]- 725.26370 232.4
[M+CH3COO]- 739.27935 271.7
[M+Na-2H]- 701.24017 237.3
[M]+ 680.26495 249.2
[M]- 680.26605 249.2
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.