CID 497850

Chembl350598

Structural Information

Molecular Formula
C36H41BrO11
SMILES
CC1=CC(=O)OC2=C1C=C(C3=C2[C@H]([C@H](C(O3)(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/C36H41BrO11/c1-17-14-20(38)43-23-19(17)15-18(16-37)22-21(23)24(44-28(41)35-12-10-33(8,26(39)47-35)31(35,4)5)25(30(2,3)46-22)45-29(42)36-13-11-34(9,27(40)48-36)32(36,6)7/h14-15,24-25H,10-13,16H2,1-9H3/t24-,25-,33?,34?,35?,36?/m1/s1
InChIKey
JJQCYQOHEUISNH-YVGZAEJESA-N
Compound name
[(9R,10R)-6-(bromomethyl)-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

2
References

0
Patents

728.1832 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.19048 228.3
[M+Na]+ 751.17242 240.4
[M-H]- 727.17592 241.8
[M+NH4]+ 746.21702 248.3
[M+K]+ 767.14636 237.1
[M+H-H2O]+ 711.18046 236.0
[M+HCOO]- 773.18140 230.8
[M+CH3COO]- 787.19705 238.1
[M+Na-2H]- 749.15787 248.9
[M]+ 728.18265 246.4
[M]- 728.18375 246.4
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.