CID 68759

Glutaurine

Structural Information

Molecular Formula
C7H14N2O6S
SMILES
C(CC(=O)NCCS(=O)(=O)O)[C@@H](C(=O)O)N
InChI
InChI=1S/C7H14N2O6S/c8-5(7(11)12)1-2-6(10)9-3-4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14,15)/t5-/m0/s1
InChIKey
WGXUDTHMEITUBO-YFKPBYRVSA-N
Compound name
(2S)-2-amino-5-oxo-5-(2-sulfoethylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

55
References

1251
Patents

254.05725 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.06453 152.2
[M+Na]+ 277.04647 155.8
[M-H]- 253.04997 148.5
[M+NH4]+ 272.09107 166.3
[M+K]+ 293.02041 154.2
[M+H-H2O]+ 237.05451 146.1
[M+HCOO]- 299.05545 165.7
[M+CH3COO]- 313.07110 190.0
[M+Na-2H]- 275.03192 152.2
[M]+ 254.05670 152.4
[M]- 254.05780 152.4
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

patents stripe