PubChemLite - 2-{2-[2-(dicarbamoylmethyl-carbamoyl)-phenyldisulfanyl]-benzoylamino}-malonamide (C20H20N6O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)NC(C(=O)N)C(=O)N)SSC2=CC=CC=C2C(=O)NC(C(=O)N)C(=O)N

InChI

InChI=1S/C20H20N6O6S2/c21-15(27)13(16(22)28)25-19(31)9-5-1-3-7-11(9)33-34-12-8-4-2-6-10(12)20(32)26-14(17(23)29)18(24)30/h1-8,13-14H,(H2,21,27)(H2,22,28)(H2,23,29)(H2,24,30)(H,25,31)(H,26,32)

InChIKey

JCHDSFFBWYMZGY-UHFFFAOYSA-N

Compound name

2-[[2-[[2-[(1,3-diamino-1,3-dioxopropan-2-yl)carbamoyl]phenyl]disulfanyl]benzoyl]amino]propanediamide

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]+	505.09584	210.9
[M+Na]+	527.07778	207.8
[M-H]-	503.08128	212.3
[M+NH4]+	522.12238	212.7
[M+K]+	543.05172	205.1
[M+H-H2O]+	487.08582	200.5
[M+HCOO]-	549.08676	218.7
[M+CH3COO]-	563.10241	254.3
[M+Na-2H]-	525.06323	206.1
[M]+	504.08801	206.5
[M]-	504.08911	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.09584

210.9

[M+Na]+

527.07778

207.8

[M-H]-

503.08128

212.3

[M+NH4]+

522.12238

212.7

[M+K]+

543.05172

205.1

[M+H-H2O]+

487.08582

200.5

[M+HCOO]-

549.08676

218.7

[M+CH3COO]-

563.10241

254.3

[M+Na-2H]-

525.06323

206.1

[M]+

504.08801

206.5

[M]-

504.08911

206.5

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

2-{2-[2-(dicarbamoylmethyl-carbamoyl)-phenyldisulfanyl]-benzoylamino}-malonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe