CID 5277489

Chembl195956

Structural Information

Molecular Formula
C15H18O8P2
SMILES
COC1=CC=C(C=C1)C2=CC=CC(=C2)CC(O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C15H18O8P2/c1-23-14-7-5-12(6-8-14)13-4-2-3-11(9-13)10-15(16,24(17,18)19)25(20,21)22/h2-9,16H,10H2,1H3,(H2,17,18,19)(H2,20,21,22)
InChIKey
MPRQOCWWLFSZNF-UHFFFAOYSA-N
Compound name
[1-hydroxy-2-[3-(4-methoxyphenyl)phenyl]-1-phosphonoethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

388.0477 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.05498 190.0
[M+Na]+ 411.03692 193.9
[M-H]- 387.04042 187.8
[M+NH4]+ 406.08152 198.1
[M+K]+ 427.01086 192.2
[M+H-H2O]+ 371.04496 178.8
[M+HCOO]- 433.04590 212.8
[M+CH3COO]- 447.06155 207.3
[M+Na-2H]- 409.02237 192.1
[M]+ 388.04715 190.6
[M]- 388.04825 190.6
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