CID 486499

Chembl310494

Structural Information

Molecular Formula
C35H39BrO11
SMILES
CC1([C@@H]([C@@H](C2=C(O1)C=CC3=C2OC(=O)C(=C3)CBr)OC(=O)C45CCC(C4(C)C)(C(=O)O5)C)OC(=O)C67CCC(C6(C)C)(C(=O)O7)C)C
InChI
InChI=1S/C35H39BrO11/c1-29(2)23(44-28(41)35-14-12-33(8,26(39)47-35)31(35,5)6)22(43-27(40)34-13-11-32(7,25(38)46-34)30(34,3)4)20-19(45-29)10-9-17-15-18(16-36)24(37)42-21(17)20/h9-10,15,22-23H,11-14,16H2,1-8H3/t22-,23-,32?,33?,34?,35?/m1/s1
InChIKey
OSKOMDXPCLXILM-QMYDHGACSA-N
Compound name
[(9R,10R)-3-(bromomethyl)-8,8-dimethyl-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

3
References

0
Patents

714.16754 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.17482 226.8
[M+Na]+ 737.15676 238.8
[M-H]- 713.16026 240.3
[M+NH4]+ 732.20136 247.2
[M+K]+ 753.13070 235.5
[M+H-H2O]+ 697.16480 234.2
[M+HCOO]- 759.16574 229.7
[M+CH3COO]- 773.18139 236.7
[M+Na-2H]- 735.14221 247.1
[M]+ 714.16699 257.5
[M]- 714.16809 257.5
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.