CID 14257919

N-ornithyl-l-taurine

Structural Information

Molecular Formula
C7H17N3O4S
SMILES
C(CC(C(=O)NCCS(=O)(=O)O)N)CN
InChI
InChI=1S/C7H17N3O4S/c8-3-1-2-6(9)7(11)10-4-5-15(12,13)14/h6H,1-5,8-9H2,(H,10,11)(H,12,13,14)
InChIKey
JALOHEZOHSEEMS-UHFFFAOYSA-N
Compound name
2-(2,5-diaminopentanoylamino)ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

239.09398 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.10126 152.2
[M+Na]+ 262.08320 154.8
[M+NH4]+ 257.12780 155.7
[M+K]+ 278.05714 152.6
[M-H]- 238.08670 148.6
[M+Na-2H]- 260.06865 150.8
[M]+ 239.09343 151.1
[M]- 239.09453 151.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe