988-75-0 (C22H24N2O8)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O

InChI

InChI=1S/C22H24N2O8/c25-16-8-6-14(7-9-16)12-18(21(29)30)23-20(28)17(10-11-19(26)27)24-22(31)32-13-15-4-2-1-3-5-15/h1-9,17-18,25H,10-13H2,(H,23,28)(H,24,31)(H,26,27)(H,29,30)/t17-,18-/m0/s1

InChIKey

XLUMOZQZGPJGTL-ROUUACIJSA-N

Compound name

(4S)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic 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]+	445.160536	201.4
[M+Na]+	467.142478	200.3
[M-H]-	443.145984	202.5
[M+NH4]+	462.187083	205.9
[M+K]+	483.116418	199.6
[M+H-H2O]+	427.150520	191.9
[M+HCOO]-	489.151461	216.8
[M+CH3COO]-	503.167111	228.5
[M+Na-2H]-	465.127926	197.8
[M]+	444.15271142	201.1
[M]-	444.15380858	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.160536

201.4

[M+Na]+

467.142478

200.3

[M-H]-

443.145984

202.5

[M+NH4]+

462.187083

205.9

[M+K]+

483.116418

199.6

[M+H-H2O]+

427.150520

191.9

[M+HCOO]-

489.151461

216.8

[M+CH3COO]-

503.167111

228.5

[M+Na-2H]-

465.127926

197.8

[M]+

444.15271142

201.1

[M]-

444.15380858

201.1

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

988-75-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe