CID 14981200

4-(benzyloxy)-2-[2-(benzyloxy)-2-oxoethyl]-4-oxo-2-(phosphonooxy)butanoic acid

Structural Information

Molecular Formula
C20H21O10P
SMILES
C1=CC=C(C=C1)COC(=O)CC(CC(=O)OCC2=CC=CC=C2)(C(=O)O)OP(=O)(O)O
InChI
InChI=1S/C20H21O10P/c21-17(28-13-15-7-3-1-4-8-15)11-20(19(23)24,30-31(25,26)27)12-18(22)29-14-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,23,24)(H2,25,26,27)
InChIKey
MPFUYPYNUVSJFZ-UHFFFAOYSA-N
Compound name
4-oxo-2-(2-oxo-2-phenylmethoxyethyl)-4-phenylmethoxy-2-phosphonooxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.08722 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.094496 198.9
[M+Na]+ 475.076438 199.7
[M-H]- 451.079944 199.2
[M+NH4]+ 470.121043 204.2
[M+K]+ 491.050378 200.1
[M+H-H2O]+ 435.084480 188.2
[M+HCOO]- 497.085421 218.0
[M+CH3COO]- 511.101071 219.9
[M+Na-2H]- 473.061886 199.6
[M]+ 452.08667142 203.6
[M]- 452.08776858 203.6
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.