CID 10010

462-10-2

Structural Information

Molecular Formula

C₈H₁₆N₂O₄S₂

SMILES

C(CSSCCC(C(=O)O)N)C(C(=O)O)N

InChI

InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)

InChIKey

ZTVZLYBCZNMWCF-UHFFFAOYSA-N

Compound name

2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 777
References: 5197
Patents: 268.05515 Da
Monoisotopic Mass: -5.6
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]+	269.06243	157.4
[M+Na]+	291.04437	159.0
[M-H]-	267.04787	152.0
[M+NH4]+	286.08897	170.5
[M+K]+	307.01831	155.0
[M+H-H2O]+	251.05241	150.4
[M+HCOO]-	313.05335	163.3
[M+CH3COO]-	327.06900	195.4
[M+Na-2H]-	289.02982	152.3
[M]+	268.05460	156.0
[M]-	268.05570	156.0

Literature stripe

literature stripe

Patent stripe

patents stripe