CID 5492457

O-(((1r)-((n-phenylmethoxycarbonyl-l-alanyl)amino)ethyl)hydroxyphosphono)-l-benzylacetic acid

Structural Information

Molecular Formula
C22H27N2O8P
SMILES
C[C@@H](C(=O)N[C@@H](C)P(=O)(O)O[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C22H27N2O8P/c1-15(23-22(28)31-14-18-11-7-4-8-12-18)20(25)24-16(2)33(29,30)32-19(21(26)27)13-17-9-5-3-6-10-17/h3-12,15-16,19H,13-14H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t15-,16+,19-/m0/s1
InChIKey
UPJNMOBJDSFRTI-FCEWJHQRSA-N
Compound name
(2S)-2-[hydroxy-[(1R)-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

478.1505 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.15778 208.9
[M+Na]+ 501.13972 206.9
[M-H]- 477.14322 210.1
[M+NH4]+ 496.18432 213.2
[M+K]+ 517.11366 207.8
[M+H-H2O]+ 461.14776 197.4
[M+HCOO]- 523.14870 229.2
[M+CH3COO]- 537.16435 236.0
[M+Na-2H]- 499.12517 204.7
[M]+ 478.14995 210.4
[M]- 478.15105 210.4
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.