PubChemLite - Pl37 (C22H34N2O6S3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)OC(C)OC(=O)CNC(=O)C(CC1=CC=CC=C1)CSSCC(CCSC)N

InChI

InChI=1S/C22H34N2O6S3/c1-4-28-22(27)30-16(2)29-20(25)13-24-21(26)18(12-17-8-6-5-7-9-17)14-32-33-15-19(23)10-11-31-3/h5-9,16,18-19H,4,10-15,23H2,1-3H3,(H,24,26)

InChIKey

BJCNUZJDFWFVBY-UHFFFAOYSA-N

Compound name

1-ethoxycarbonyloxyethyl 2-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetate

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]+	519.16518	219.3
[M+Na]+	541.14712	215.7
[M-H]-	517.15062	217.0
[M+NH4]+	536.19172	223.3
[M+K]+	557.12106	210.1
[M+H-H2O]+	501.15516	209.5
[M+HCOO]-	563.15610	218.8
[M+CH3COO]-	577.17175	242.3
[M+Na-2H]-	539.13257	213.5
[M]+	518.15735	224.8
[M]-	518.15845	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.16518

219.3

[M+Na]+

541.14712

215.7

[M-H]-

517.15062

217.0

[M+NH4]+

536.19172

223.3

[M+K]+

557.12106

210.1

[M+H-H2O]+

501.15516

209.5

[M+HCOO]-

563.15610

218.8

[M+CH3COO]-

577.17175

242.3

[M+Na-2H]-

539.13257

213.5

[M]+

518.15735

224.8

[M]-

518.15845

224.8

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

Pl37

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe