PubChemLite - Z-phe-ala (C20H22N2O5)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Z-phe-ala

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe