CID 71590928

[(1r,3r)-3-(4-bromobenzoyl)oxy-5-(3,4,5-trimethoxyphenyl)-1-[2-(3,4,5-trimethoxyphenyl)ethyl]pentyl] 4-bromobenzoate

Structural Information

Molecular Formula
C39H42Br2O10
SMILES
COC1=CC(=CC(=C1OC)OC)CC[C@H](C[C@@H](CCC2=CC(=C(C(=C2)OC)OC)OC)OC(=O)C3=CC=C(C=C3)Br)OC(=O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C39H42Br2O10/c1-44-32-19-24(20-33(45-2)36(32)48-5)7-17-30(50-38(42)26-9-13-28(40)14-10-26)23-31(51-39(43)27-11-15-29(41)16-12-27)18-8-25-21-34(46-3)37(49-6)35(22-25)47-4/h9-16,19-22,30-31H,7-8,17-18,23H2,1-6H3/t30-,31-/m1/s1
InChIKey
HCMAXMCYOJSNGB-FIRIVFDPSA-N
Compound name
[(3R,5R)-5-(4-bromobenzoyl)oxy-1,7-bis(3,4,5-trimethoxyphenyl)heptan-3-yl] 4-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

828.11444 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.12172 258.4
[M+Na]+ 851.10366 258.9
[M-H]- 827.10716 268.9
[M+NH4]+ 846.14826 258.0
[M+K]+ 867.07760 250.1
[M+H-H2O]+ 811.11170 259.1
[M+HCOO]- 873.11264 266.1
[M+CH3COO]- 887.12829 278.4
[M+Na-2H]- 849.08911 251.1
[M]+ 828.11389 300.6
[M]- 828.11499 300.6
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.