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

11
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 150.8
[M+Na]+ 262.08320 154.4
[M-H]- 238.08670 147.9
[M+NH4]+ 257.12780 166.0
[M+K]+ 278.05714 152.2
[M+H-H2O]+ 222.09124 144.2
[M+HCOO]- 284.09218 166.5
[M+CH3COO]- 298.10783 192.6
[M+Na-2H]- 260.06865 151.2
[M]+ 239.09343 149.4
[M]- 239.09453 149.4
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