CID 497851

[(9r,10r)-6-(dibromomethyl)-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-f]chromen-10-yl] 1,7,7-trimethyl-2-oxo-3-oxabicyclo[2.2.1]heptane-4-carboxylate

Structural Information

Molecular Formula
C36H40Br2O11
SMILES
CC1=CC(=O)OC2=C3[C@H]([C@H](C(OC3=C(C=C12)C(Br)Br)(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/C36H40Br2O11/c1-16-14-19(39)44-21-17(16)15-18(25(37)38)22-20(21)23(45-28(42)35-12-10-33(8,26(40)48-35)31(35,4)5)24(30(2,3)47-22)46-29(43)36-13-11-34(9,27(41)49-36)32(36,6)7/h14-15,23-25H,10-13H2,1-9H3/t23-,24-,33?,34?,35?,36?/m1/s1
InChIKey
ZCLKAGQNTBNZMA-QYWJQYFGSA-N
Compound name
[(9R,10R)-6-(dibromomethyl)-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

0
References

0
Patents

806.09375 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.10103 256.3
[M+Na]+ 829.08297 259.2
[M-H]- 805.08647 260.7
[M+NH4]+ 824.12757 259.1
[M+K]+ 845.05691 258.8
[M+H-H2O]+ 789.09101 238.6
[M+HCOO]- 851.09195 260.4
[M+CH3COO]- 865.10760 263.2
[M+Na-2H]- 827.06842 265.6
[M]+ 806.09320 264.0
[M]- 806.09430 264.0
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.