CID 16122556

[1-hydroxy-2-(1,1':3',1''-terphenyl-3-yloxy)ethane-1,1-diyl]bis(phosphonic acid)

Structural Information

Molecular Formula
C20H20O8P2
SMILES
C1=CC=C(C=C1)C2=CC(=CC=C2)C3=CC(=CC=C3)OCC(O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C20H20O8P2/c21-20(29(22,23)24,30(25,26)27)14-28-19-11-5-10-18(13-19)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
InChIKey
NWIARQRYIRVYCM-UHFFFAOYSA-N
Compound name
[1-hydroxy-2-[3-(3-phenylphenyl)phenoxy]-1-phosphonoethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

450.06335 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.07063 204.5
[M+Na]+ 473.05257 206.8
[M-H]- 449.05607 205.0
[M+NH4]+ 468.09717 209.2
[M+K]+ 489.02651 204.6
[M+H-H2O]+ 433.06061 191.3
[M+HCOO]- 495.06155 226.5
[M+CH3COO]- 509.07720 218.5
[M+Na-2H]- 471.03802 206.3
[M]+ 450.06280 203.4
[M]- 450.06390 203.4
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