PubChemLite - 3-(4-{2-[2-(2-bromo-acetylamino)-ethyldisulfanyl]-ethylcarbamoyl}-cyclohexylcarbamoyl)-pyrazine-2-carboxylic acid (C19H27N5O5S2)

Structural Information

Molecular Formula

SMILES

CC(=O)NCCSSCCNC(=O)C1CCC(CC1)NC(=O)C2=NC=CN=C2C(=O)O

InChI

InChI=1S/C19H27N5O5S2/c1-12(25)20-8-10-30-31-11-9-23-17(26)13-2-4-14(5-3-13)24-18(27)15-16(19(28)29)22-7-6-21-15/h6-7,13-14H,2-5,8-11H2,1H3,(H,20,25)(H,23,26)(H,24,27)(H,28,29)

InChIKey

OMSKFAYIWROESZ-UHFFFAOYSA-N

Compound name

3-[[4-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoyl]cyclohexyl]carbamoyl]pyrazine-2-carboxylic 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]+	470.15264	201.5
[M+Na]+	492.13458	200.2
[M-H]-	468.13808	201.0
[M+NH4]+	487.17918	204.7
[M+K]+	508.10852	194.9
[M+H-H2O]+	452.14262	192.0
[M+HCOO]-	514.14356	205.7
[M+CH3COO]-	528.15921	235.4
[M+Na-2H]-	490.12003	199.3
[M]+	469.14481	200.5
[M]-	469.14591	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.15264

201.5

[M+Na]+

492.13458

200.2

[M-H]-

468.13808

201.0

[M+NH4]+

487.17918

204.7

[M+K]+

508.10852

194.9

[M+H-H2O]+

452.14262

192.0

[M+HCOO]-

514.14356

205.7

[M+CH3COO]-

528.15921

235.4

[M+Na-2H]-

490.12003

199.3

[M]+

469.14481

200.5

[M]-

469.14591

200.5

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

3-(4-{2-[2-(2-bromo-acetylamino)-ethyldisulfanyl]-ethylcarbamoyl}-cyclohexylcarbamoyl)-pyrazine-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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