CID 6999126

2768-53-8

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

91
Patents

370.15286 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.160136 188.0
[M+Na]+ 393.142078 188.6
[M-H]- 369.145584 192.0
[M+NH4]+ 388.186683 197.3
[M+K]+ 409.116018 186.9
[M+H-H2O]+ 353.150120 178.7
[M+HCOO]- 415.151061 207.4
[M+CH3COO]- 429.166711 218.3
[M+Na-2H]- 391.127526 187.4
[M]+ 370.15231142 187.4
[M]- 370.15340858 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

literature stripe

Patent stripe

patents stripe