CID 152128

Z-phe-ala

Structural Information

Molecular Formula
C20H22N2O5
SMILES
C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C20H22N2O5/c1-14(19(24)25)21-18(23)17(12-15-8-4-2-5-9-15)22-20(26)27-13-16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3,(H,21,23)(H,22,26)(H,24,25)/t14-,17-/m0/s1
InChIKey
LEJTXQOVOPDGHS-YOEHRIQHSA-N
Compound name
(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

81
Patents

370.15286 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.16014 188.0
[M+Na]+ 393.14208 188.6
[M-H]- 369.14558 192.0
[M+NH4]+ 388.18668 197.3
[M+K]+ 409.11602 186.9
[M+H-H2O]+ 353.15012 178.7
[M+HCOO]- 415.15106 207.4
[M+CH3COO]- 429.16671 218.3
[M+Na-2H]- 391.12753 187.4
[M]+ 370.15231 187.4
[M]- 370.15341 187.4
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.