CID 3077499

Phenylalanine, 2,2'-((hydroxyphosphinylidene)bis(methylene))bis-, hydrate

Structural Information

Molecular Formula
C20H25N2O6P
SMILES
C1=CC=C(C(=C1)C[C@@H](C(=O)O)N)CP(=O)(CC2=CC=CC=C2C[C@@H](C(=O)O)N)O
InChI
InChI=1S/C20H25N2O6P/c21-17(19(23)24)9-13-5-1-3-7-15(13)11-29(27,28)12-16-8-4-2-6-14(16)10-18(22)20(25)26/h1-8,17-18H,9-12,21-22H2,(H,23,24)(H,25,26)(H,27,28)/t17-,18-/m0/s1
InChIKey
ZFMMEQAMSIWPAP-ROUUACIJSA-N
Compound name
(2S)-2-amino-3-[2-[[[2-[(2S)-2-amino-2-carboxyethyl]phenyl]methyl-hydroxyphosphoryl]methyl]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.14502 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.15230 199.0
[M+Na]+ 443.13424 204.0
[M+NH4]+ 438.17884 200.5
[M+K]+ 459.10818 203.3
[M-H]- 419.13774 197.8
[M+Na-2H]- 441.11969 199.8
[M]+ 420.14447 198.5
[M]- 420.14557 198.5
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.