13122-91-3 (C26H26N2O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)NC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C26H26N2O5/c29-24(27-23(25(30)31)17-20-12-6-2-7-13-20)22(16-19-10-4-1-5-11-19)28-26(32)33-18-21-14-8-3-9-15-21/h1-15,22-23H,16-18H2,(H,27,29)(H,28,32)(H,30,31)/t22-,23-/m0/s1

InChIKey

JNRHNGGTJOBXHL-GOTSBHOMSA-N

Compound name

(2S)-3-phenyl-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]+	447.191446	207.2
[M+Na]+	469.173388	206.0
[M-H]-	445.176894	213.5
[M+NH4]+	464.217993	212.5
[M+K]+	485.147328	203.0
[M+H-H2O]+	429.181430	196.1
[M+HCOO]-	491.182371	225.6
[M+CH3COO]-	505.198021	232.0
[M+Na-2H]-	467.158836	206.4
[M]+	446.18362142	205.8
[M]-	446.18471858	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.191446

207.2

[M+Na]+

469.173388

206.0

[M-H]-

445.176894

213.5

[M+NH4]+

464.217993

212.5

[M+K]+

485.147328

203.0

[M+H-H2O]+

429.181430

196.1

[M+HCOO]-

491.182371

225.6

[M+CH3COO]-

505.198021

232.0

[M+Na-2H]-

467.158836

206.4

[M]+

446.18362142

205.8

[M]-

446.18471858

205.8

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

13122-91-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe