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]+ 453.09450 196.8
[M+Na]+ 475.07644 202.3
[M+NH4]+ 470.12104 196.9
[M+K]+ 491.05038 202.8
[M-H]- 451.07994 192.8
[M+Na-2H]- 473.06189 198.6
[M]+ 452.08667 195.6
[M]- 452.08777 195.6
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.