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]+ 465.14214 204.8
[M+Na]+ 487.12408 203.4
[M-H]- 463.12758 206.1
[M+NH4]+ 482.16868 209.7
[M+K]+ 503.09802 203.8
[M+H-H2O]+ 447.13212 193.2
[M+HCOO]- 509.13306 226.4
[M+CH3COO]- 523.14871 232.2
[M+Na-2H]- 485.10953 202.1
[M]+ 464.13431 206.5
[M]- 464.13541 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.