CID 16122554

(1-hydroxy-1-phosphono-2-[1,1';4',1'']terphenyl-3-yl-ethyl)-phosphonic acid

Structural Information

Molecular Formula
C20H20O7P2
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC(=C3)CC(O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-5-4-8-19(13-15)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
InChIKey
MPBUFKZCEBTBSK-UHFFFAOYSA-N
Compound name
[1-hydroxy-2-[3-(4-phenylphenyl)phenyl]-1-phosphonoethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

434.06842 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.07570 202.9
[M+Na]+ 457.05764 205.7
[M-H]- 433.06114 203.5
[M+NH4]+ 452.10224 208.5
[M+K]+ 473.03158 202.5
[M+H-H2O]+ 417.06568 190.1
[M+HCOO]- 479.06662 224.9
[M+CH3COO]- 493.08227 216.1
[M+Na-2H]- 455.04309 204.2
[M]+ 434.06787 200.6
[M]- 434.06897 200.6
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