Dtxsid301028288 (C18H16Cl3N5O7S)

Structural Information

Molecular Formula

SMILES

C(CC(=O)ONC(CSC1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)C#N)C(=O)NCC(=O)O)C(C(=O)O)N

InChI

InChI=1S/C18H16Cl3N5O7S/c19-13-7(3-22)14(20)15(21)16(8(13)4-23)34-6-10(17(30)25-5-11(27)28)26-33-12(29)2-1-9(24)18(31)32/h9-10,26H,1-2,5-6,24H2,(H,25,30)(H,27,28)(H,31,32)

InChIKey

VJKDVQJEUQMXNR-UHFFFAOYSA-N

Compound name

2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-(2,3,5-trichloro-4,6-dicyanophenyl)sulfanylpropan-2-yl]amino]oxy-5-oxopentanoic 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]+	551.990876	210.9
[M+Na]+	573.972818	216.7
[M-H]-	549.976324	212.3
[M+NH4]+	569.017423	214.3
[M+K]+	589.946758	215.3
[M+H-H2O]+	533.980860	199.6
[M+HCOO]-	595.981801	207.4
[M+CH3COO]-	609.997451	256.1
[M+Na-2H]-	571.958266	203.7
[M]+	550.98305142	207.6
[M]-	550.98414858	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.990876

210.9

[M+Na]+

573.972818

216.7

[M-H]-

549.976324

212.3

[M+NH4]+

569.017423

214.3

[M+K]+

589.946758

215.3

[M+H-H2O]+

533.980860

199.6

[M+HCOO]-

595.981801

207.4

[M+CH3COO]-

609.997451

256.1

[M+Na-2H]-

571.958266

203.7

[M]+

550.98305142

207.6

[M]-

550.98414858

207.6

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

Dtxsid301028288

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe