CID 6481201

[(9r,10r)-3-(bromomethyl)-5-methoxy-4,8,8-trimethyl-2-oxo-9-(1,7,7-trimethyl-2-oxo-3-oxabicyclo[2.2.1]heptane-4-carbonyl)oxy-9,10-dihydropyrano[2,3-h]chromen-10-yl] 1,7,7-trimethyl-2-oxo-3-oxabicyclo[2.2.1]heptane-4-carboxylate

Structural Information

Molecular Formula
C37H43BrO12
SMILES
CC1=C(C(=O)OC2=C3[C@H]([C@H](C(OC3=CC(=C12)OC)(C)C)OC(=O)C45CCC(C4(C)C)(C(=O)O5)C)OC(=O)C67CCC(C6(C)C)(C(=O)O7)C)CBr
InChI
InChI=1S/C37H43BrO12/c1-17-18(16-38)26(39)45-23-21(17)19(44-10)15-20-22(23)24(46-29(42)36-13-11-34(8,27(40)49-36)32(36,4)5)25(31(2,3)48-20)47-30(43)37-14-12-35(9,28(41)50-37)33(37,6)7/h15,24-25H,11-14,16H2,1-10H3/t24-,25-,34?,35?,36?,37?/m1/s1
InChIKey
JWPVCOIKTSGTIS-QBCRKNNNSA-N
Compound name
[(9R,10R)-3-(bromomethyl)-5-methoxy-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-h]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

758.1938 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.20108 240.3
[M+Na]+ 781.18302 244.2
[M-H]- 757.18652 245.3
[M+NH4]+ 776.22762 243.8
[M+K]+ 797.15696 243.6
[M+H-H2O]+ 741.19106 236.6
[M+HCOO]- 803.19200 245.5
[M+CH3COO]- 817.20765 249.0
[M+Na-2H]- 779.16847 251.6
[M]+ 758.19325 248.6
[M]- 758.19435 248.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.