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 199.7
[M+Na]+ 443.13424 200.5
[M-H]- 419.13774 199.4
[M+NH4]+ 438.17884 205.9
[M+K]+ 459.10818 198.1
[M+H-H2O]+ 403.14228 189.1
[M+HCOO]- 465.14322 219.2
[M+CH3COO]- 479.15887 226.4
[M+Na-2H]- 441.11969 193.7
[M]+ 420.14447 196.8
[M]- 420.14557 196.8
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.