CID 477572

Chembl1180777

Structural Information

Molecular Formula
C11H16N2O6S
SMILES
CCOC(=O)[C@@H]1CSC(=O)N1C(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C11H16N2O6S/c1-2-19-10(17)7-5-20-11(18)13(7)8(14)4-3-6(12)9(15)16/h6-7H,2-5,12H2,1H3,(H,15,16)/t6-,7-/m0/s1
InChIKey
RWJODUNDCFBRHJ-BQBZGAKWSA-N
Compound name
(2S)-2-amino-5-[(4R)-4-ethoxycarbonyl-2-oxo-1,3-thiazolidin-3-yl]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

304.0729 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.08018 167.7
[M+Na]+ 327.06212 171.7
[M-H]- 303.06562 167.5
[M+NH4]+ 322.10672 181.7
[M+K]+ 343.03606 170.6
[M+H-H2O]+ 287.07016 161.3
[M+HCOO]- 349.07110 179.5
[M+CH3COO]- 363.08675 200.4
[M+Na-2H]- 325.04757 161.8
[M]+ 304.07235 169.2
[M]- 304.07345 169.2
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.