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 194.1
[M+Na]+ 469.03452 200.3
[M-H]- 445.03802 195.6
[M+NH4]+ 464.07912 203.3
[M+K]+ 485.00846 194.5
[M+H-H2O]+ 429.04256 186.6
[M+HCOO]- 491.04350 206.2
[M+CH3COO]- 505.05915 220.9
[M+Na-2H]- 467.01997 191.3
[M]+ 446.04475 201.0
[M]- 446.04585 201.0
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.