CID 16122553

[2-(3-dibenzofuran-4-yl-phenyl)-1-hydroxy-1-phosphono-ethyl]-phosphonic acid

Structural Information

Molecular Formula
C20H18O8P2
SMILES
C1=CC=C2C(=C1)C3=C(O2)C(=CC=C3)C4=CC=CC(=C4)CC(O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C20H18O8P2/c21-20(29(22,23)24,30(25,26)27)12-13-5-3-6-14(11-13)15-8-4-9-17-16-7-1-2-10-18(16)28-19(15)17/h1-11,21H,12H2,(H2,22,23,24)(H2,25,26,27)
InChIKey
BYVXAUZOTGITQZ-UHFFFAOYSA-N
Compound name
[2-(3-dibenzofuran-4-ylphenyl)-1-hydroxy-1-phosphonoethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

4
Patents

448.0477 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.05498 205.1
[M+Na]+ 471.03692 210.0
[M-H]- 447.04042 206.1
[M+NH4]+ 466.08152 212.9
[M+K]+ 487.01086 208.8
[M+H-H2O]+ 431.04496 194.3
[M+HCOO]- 493.04590 226.1
[M+CH3COO]- 507.06155 219.5
[M+Na-2H]- 469.02237 209.3
[M]+ 448.04715 207.1
[M]- 448.04825 207.1
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