CID 477570

Chembl1180803

Structural Information

Molecular Formula
C9H12N2O6S
SMILES
C1[C@H](N(C(=O)S1)C(=O)CC[C@@H](C(=O)O)N)C(=O)O
InChI
InChI=1S/C9H12N2O6S/c10-4(7(13)14)1-2-6(12)11-5(8(15)16)3-18-9(11)17/h4-5H,1-3,10H2,(H,13,14)(H,15,16)/t4-,5-/m0/s1
InChIKey
NTBOCVZFBYLHFB-WHFBIAKZSA-N
Compound name
(4R)-3-[(4S)-4-amino-4-carboxybutanoyl]-2-oxo-1,3-thiazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

276.0416 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.04888 159.1
[M+Na]+ 299.03082 163.4
[M-H]- 275.03432 157.8
[M+NH4]+ 294.07542 173.4
[M+K]+ 315.00476 161.9
[M+H-H2O]+ 259.03886 153.2
[M+HCOO]- 321.03980 170.0
[M+CH3COO]- 335.05545 192.9
[M+Na-2H]- 297.01627 153.7
[M]+ 276.04105 158.1
[M]- 276.04215 158.1
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.