CID 486500

Chembl308801

Structural Information

Molecular Formula
C35H38Br2O11
SMILES
CC1([C@@H]([C@@H](C2=C(O1)C=CC3=C2OC(=O)C(=C3)C(Br)Br)OC(=O)C45CCC(C4(C)C)(C(=O)O5)C)OC(=O)C67CCC(C6(C)C)(C(=O)O7)C)C
InChI
InChI=1S/C35H38Br2O11/c1-29(2)22(45-28(42)35-14-12-33(8,26(40)48-35)31(35,5)6)21(44-27(41)34-13-11-32(7,25(39)47-34)30(34,3)4)19-18(46-29)10-9-16-15-17(23(36)37)24(38)43-20(16)19/h9-10,15,21-23H,11-14H2,1-8H3/t21-,22-,32?,33?,34?,35?/m1/s1
InChIKey
XVPZWHVQUMJAAP-UUECEZJRSA-N
Compound name
[(9R,10R)-3-(dibromomethyl)-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

2
References

0
Patents

792.07806 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.08534 223.1
[M+Na]+ 815.06728 231.9
[M-H]- 791.07078 235.0
[M+NH4]+ 810.11188 240.2
[M+K]+ 831.04122 227.4
[M+H-H2O]+ 775.07532 237.3
[M+HCOO]- 837.07626 223.4
[M+CH3COO]- 851.09191 231.5
[M+Na-2H]- 813.05273 264.0
[M]+ 792.07751 262.5
[M]- 792.07861 262.5
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.