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

0
Patents

268.0729 Da
Monoisotopic Mass

-6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.08018 157.7
[M+Na]+ 291.06212 159.1
[M+NH4]+ 286.10672 159.4
[M+K]+ 307.03606 159.2
[M-H]- 267.06562 151.4
[M+Na-2H]- 289.04757 154.2
[M]+ 268.07235 155.5
[M]- 268.07345 155.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.