CID 44285652

Compound 3 [dreyer et al., 1991]

Structural Information

Molecular Formula
C19H21Cl2O6P
SMILES
C1=CC=C(C=C1)COC2=C(C(=CC(=C2)Cl)Cl)CCP(=O)(C[C@H](CC(=O)O)O)O
InChI
InChI=1S/C19H21Cl2O6P/c20-14-8-17(21)16(6-7-28(25,26)12-15(22)10-19(23)24)18(9-14)27-11-13-4-2-1-3-5-13/h1-5,8-9,15,22H,6-7,10-12H2,(H,23,24)(H,25,26)/t15-/m0/s1
InChIKey
XKZCNQAYFRBCKR-HNNXBMFYSA-N
Compound name
(3S)-4-[2-(2,4-dichloro-6-phenylmethoxyphenyl)ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.0453 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.05258 198.0
[M+Na]+ 469.03452 208.9
[M+NH4]+ 464.07912 202.1
[M+K]+ 485.00846 204.0
[M-H]- 445.03802 197.5
[M+Na-2H]- 467.01997 201.5
[M]+ 446.04475 199.7
[M]- 446.04585 199.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.