PubChemLite - 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]+	551.99088	210.9
[M+Na]+	573.97282	216.7
[M-H]-	549.97632	212.3
[M+NH4]+	569.01742	214.3
[M+K]+	589.94676	215.3
[M+H-H2O]+	533.98086	199.6
[M+HCOO]-	595.98180	207.4
[M+CH3COO]-	609.99745	256.1
[M+Na-2H]-	571.95827	203.7
[M]+	550.98305	207.6
[M]-	550.98415	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.99088

210.9

[M+Na]+

573.97282

216.7

[M-H]-

549.97632

212.3

[M+NH4]+

569.01742

214.3

[M+K]+

589.94676

215.3

[M+H-H2O]+

533.98086

199.6

[M+HCOO]-

595.98180

207.4

[M+CH3COO]-

609.99745

256.1

[M+Na-2H]-

571.95827

203.7

[M]+

550.98305

207.6

[M]-

550.98415

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