CID 3011259

Bdbm9578

Structural Information

Molecular Formula
C34H36Br2O6
SMILES
C1=CC=C(C=C1)COC[C@H]([C@H]([C@@H]([C@@H](COCC2=CC=CC=C2)OCC3=CC=C(C=C3)Br)O)O)OCC4=CC=C(C=C4)Br
InChI
InChI=1S/C34H36Br2O6/c35-29-15-11-27(12-16-29)21-41-31(23-39-19-25-7-3-1-4-8-25)33(37)34(38)32(24-40-20-26-9-5-2-6-10-26)42-22-28-13-17-30(36)18-14-28/h1-18,31-34,37-38H,19-24H2/t31-,32-,33-,34-/m1/s1
InChIKey
IEXOYUSLICNASH-YFRBGRBWSA-N
Compound name
(2R,3S,4S,5R)-2,5-bis[(4-bromophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

698.0878 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.09508 240.4
[M+Na]+ 721.07702 239.5
[M-H]- 697.08052 248.4
[M+NH4]+ 716.12162 242.7
[M+K]+ 737.05096 227.0
[M+H-H2O]+ 681.08506 243.6
[M+HCOO]- 743.08600 247.2
[M+CH3COO]- 757.10165 255.0
[M+Na-2H]- 719.06247 236.5
[M]+ 698.08725 274.8
[M]- 698.08835 274.8
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.