CID 477575

Chembl1180783

Structural Information

Molecular Formula
C11H15N3O7S
SMILES
C1[C@H](N(C(=O)S1)C(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O
InChI
InChI=1S/C11H15N3O7S/c12-5(10(19)20)1-2-7(15)14-6(4-22-11(14)21)9(18)13-3-8(16)17/h5-6H,1-4,12H2,(H,13,18)(H,16,17)(H,19,20)/t5-,6-/m0/s1
InChIKey
WDTGBOMMBADOCF-WDSKDSINSA-N
Compound name
(2S)-2-amino-5-[(4R)-4-(carboxymethylcarbamoyl)-2-oxo-1,3-thiazolidin-3-yl]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

333.06308 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.07036 171.9
[M+Na]+ 356.05230 174.0
[M-H]- 332.05580 170.2
[M+NH4]+ 351.09690 183.2
[M+K]+ 372.02624 173.0
[M+H-H2O]+ 316.06034 165.2
[M+HCOO]- 378.06128 182.5
[M+CH3COO]- 392.07693 206.4
[M+Na-2H]- 354.03775 165.8
[M]+ 333.06253 170.8
[M]- 333.06363 170.8
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

No patent data available for this compound.