CID 98223

Selenocystathionine

Structural Information

Molecular Formula

C₇H₁₄N₂O₄Se

SMILES

C(C[Se]CC(C(=O)O)N)C(C(=O)O)N

InChI

InChI=1S/C7H14N2O4Se/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)

InChIKey

ZNWYDQPOUQRDLY-UHFFFAOYSA-N

Compound name

2-amino-4-(2-amino-2-carboxyethyl)selanylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 269
Patents: 270.01187 Da
Monoisotopic Mass: None
XlogP (predicted)

Profile

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]+	271.01915	159.7
[M+Na]+	293.00109	162.5
[M-H]-	269.00459	155.2
[M+NH4]+	288.04569	174.9
[M+K]+	308.97503	161.7
[M+H-H2O]+	253.00913	153.1
[M+HCOO]-	315.01007	177.2
[M+CH3COO]-	329.02572	189.4
[M+Na-2H]-	290.98654	156.5
[M]+	270.01132	155.9
[M]-	270.01242	155.9

Literature stripe

literature stripe

Patent stripe

patents stripe