CID 473647

(4,5,3',4'-tetrakisbenzyloxy-3,5'-dibromo-6'-hydroxymethyl-6,2'-dimethoxybiphenyl-2-yl)-methanol

Structural Information

Molecular Formula
C44H40Br2O8
SMILES
COC1=C(C(=C(C(=C1C2=C(C(=C(C(=C2OC)OCC3=CC=CC=C3)OCC4=CC=CC=C4)Br)CO)CO)Br)OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C44H40Br2O8/c1-49-39-35(33(23-47)37(45)41(51-25-29-15-7-3-8-16-29)43(39)53-27-31-19-11-5-12-20-31)36-34(24-48)38(46)42(52-26-30-17-9-4-10-18-30)44(40(36)50-2)54-28-32-21-13-6-14-22-32/h3-22,47-48H,23-28H2,1-2H3
InChIKey
BZKBBUVSEKELOO-UHFFFAOYSA-N
Compound name
[2-bromo-6-[3-bromo-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)phenyl]-5-methoxy-3,4-bis(phenylmethoxy)phenyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

854.109 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.11628 273.6
[M+Na]+ 877.09822 273.9
[M-H]- 853.10172 286.2
[M+NH4]+ 872.14282 270.7
[M+K]+ 893.07216 264.4
[M+H-H2O]+ 837.10626 272.9
[M+HCOO]- 899.10720 280.9
[M+CH3COO]- 913.12285 277.6
[M+Na-2H]- 875.08367 267.5
[M]+ 854.10845 309.7
[M]- 854.10955 309.7
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.