13673-51-3 (C19H15Cl5N2O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC(=O)N[C@@H](CCC(=O)N)C(=O)OC2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl

InChI

InChI=1S/C19H15Cl5N2O5/c20-12-13(21)15(23)17(16(24)14(12)22)31-18(28)10(6-7-11(25)27)26-19(29)30-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,25,27)(H,26,29)/t10-/m0/s1

InChIKey

GUYCMAYBPDXYPY-JTQLQIEISA-N

Compound name

(2,3,4,5,6-pentachlorophenyl) (2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate

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]+	526.949676	203.5
[M+Na]+	548.931618	209.9
[M-H]-	524.935124	205.2
[M+NH4]+	543.976223	210.4
[M+K]+	564.905558	205.8
[M+H-H2O]+	508.939660	200.1
[M+HCOO]-	570.940601	200.5
[M+CH3COO]-	584.956251	241.4
[M+Na-2H]-	546.917066	197.5
[M]+	525.94185142	208.8
[M]-	525.94294858	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.949676

203.5

[M+Na]+

548.931618

209.9

[M-H]-

524.935124

205.2

[M+NH4]+

543.976223

210.4

[M+K]+

564.905558

205.8

[M+H-H2O]+

508.939660

200.1

[M+HCOO]-

570.940601

200.5

[M+CH3COO]-

584.956251

241.4

[M+Na-2H]-

546.917066

197.5

[M]+

525.94185142

208.8

[M]-

525.94294858

208.8

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

13673-51-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe