CID 16741275

O-(((1r)-((n-(phenyl-methoxy-carbonyl)-alanyl)-amino)methyl)hydroxyphosphinyl)3-l-phenyllactate

Structural Information

Molecular Formula
C21H25N2O8P
SMILES
C[C@@H](C(=O)NCP(=O)(O)O[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C21H25N2O8P/c1-15(23-21(27)30-13-17-10-6-3-7-11-17)19(24)22-14-32(28,29)31-18(20(25)26)12-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3,(H,22,24)(H,23,27)(H,25,26)(H,28,29)/t15-,18-/m0/s1
InChIKey
ICACWKLCNCPHAM-YJBOKZPZSA-N
Compound name
(2S)-2-[hydroxy-[[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]phosphoryl]oxy-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

464.13486 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.142136 204.8
[M+Na]+ 487.124078 203.4
[M-H]- 463.127584 206.1
[M+NH4]+ 482.168683 209.7
[M+K]+ 503.098018 203.8
[M+H-H2O]+ 447.132120 193.2
[M+HCOO]- 509.133061 226.4
[M+CH3COO]- 523.148711 232.2
[M+Na-2H]- 485.109526 202.1
[M]+ 464.13431142 206.5
[M]- 464.13540858 206.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.