CID 3251420

(r)-(+)-3,3'-dibromo-5,5',6,6',7,7',8,8'-octahydro-1,1'-bi-2,2'-naphthalenediol

Structural Information

Molecular Formula
C20H20Br2O2
SMILES
C1CCC2=C(C(=C(C=C2C1)Br)O)C3=C4CCCCC4=CC(=C3O)Br
InChI
InChI=1S/C20H20Br2O2/c21-15-9-11-5-1-3-7-13(11)17(19(15)23)18-14-8-4-2-6-12(14)10-16(22)20(18)24/h9-10,23-24H,1-8H2
InChIKey
WDRTXCNGVVLRSZ-UHFFFAOYSA-N
Compound name
3-bromo-1-(3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

28
Patents

449.983 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.99028 185.0
[M+Na]+ 472.97222 192.1
[M-H]- 448.97572 192.1
[M+NH4]+ 468.01682 199.4
[M+K]+ 488.94616 176.8
[M+H-H2O]+ 432.98026 192.2
[M+HCOO]- 494.98120 192.1
[M+CH3COO]- 508.99685 194.5
[M+Na-2H]- 470.95767 186.8
[M]+ 449.98245 214.0
[M]- 449.98355 214.0
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

patents stripe