CID 191531

Homolanthionine sulfone

Structural Information

Molecular Formula

C₈H₁₆N₂O₆S

SMILES

C(CS(=O)(=O)CCC(C(=O)O)N)C(C(=O)O)N

InChI

InChI=1S/C8H16N2O6S/c9-5(7(11)12)1-3-17(15,16)4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)

InChIKey

CMACTJDDABKNPX-UHFFFAOYSA-N

Compound name

2-amino-4-(3-amino-3-carboxypropyl)sulfonylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 1
Patents: 268.0729 Da
Monoisotopic Mass: -6.3
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]+	269.08018	156.5
[M+Na]+	291.06212	159.3
[M-H]-	267.06562	152.1
[M+NH4]+	286.10672	169.6
[M+K]+	307.03606	157.9
[M+H-H2O]+	251.07016	150.3
[M+HCOO]-	313.07110	168.1
[M+CH3COO]-	327.08675	194.2
[M+Na-2H]-	289.04757	153.9
[M]+	268.07235	155.5
[M]-	268.07345	155.5

Literature stripe

literature stripe

Patent stripe

patents stripe