CID 447154

N-{[2-({[1-(4-carboxybutanoyl)amino]-2-phenylethyl}-hydroxyphosphinyl)oxy]acetyl}-2-phenylethylamine

Structural Information

Molecular Formula
C23H29N2O7P
SMILES
C1=CC=C(C=C1)CCNC(=O)COP(=O)([C@@H](CC2=CC=CC=C2)NC(=O)CCCC(=O)O)O
InChI
InChI=1S/C23H29N2O7P/c26-20(12-7-13-23(28)29)25-22(16-19-10-5-2-6-11-19)33(30,31)32-17-21(27)24-15-14-18-8-3-1-4-9-18/h1-6,8-11,22H,7,12-17H2,(H,24,27)(H,25,26)(H,28,29)(H,30,31)/t22-/m0/s1
InChIKey
DKQZZKSBRCTCQU-QFIPXVFZSA-N
Compound name
5-[[(1S)-1-[hydroxy-[2-oxo-2-(2-phenylethylamino)ethoxy]phosphoryl]-2-phenylethyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

476.17123 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.17851 212.2
[M+Na]+ 499.16045 210.4
[M-H]- 475.16395 212.9
[M+NH4]+ 494.20505 216.7
[M+K]+ 515.13439 208.8
[M+H-H2O]+ 459.16849 200.1
[M+HCOO]- 521.16943 233.9
[M+CH3COO]- 535.18508 235.4
[M+Na-2H]- 497.14590 209.2
[M]+ 476.17068 213.8
[M]- 476.17178 213.8
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.