CID 71620685

Chebi:138256

Structural Information

Molecular Formula
C10H14N2O7S
SMILES
C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)C(=O)O
InChI
InChI=1S/C10H14N2O7S/c13-6(10(18)19)1-2-7(14)12-5(4-20)9(17)11-3-8(15)16/h5,20H,1-4H2,(H,11,17)(H,12,14)(H,15,16)(H,18,19)/t5-/m0/s1
InChIKey
PMIVQUCENWNWHX-YFKPBYRVSA-N
Compound name
5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2,5-dioxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

306.0522 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.05948 166.4
[M+Na]+ 329.04142 167.8
[M-H]- 305.04492 162.7
[M+NH4]+ 324.08602 178.1
[M+K]+ 345.01536 167.3
[M+H-H2O]+ 289.04946 159.4
[M+HCOO]- 351.05040 178.5
[M+CH3COO]- 365.06605 202.7
[M+Na-2H]- 327.02687 162.1
[M]+ 306.05165 168.0
[M]- 306.05275 168.0
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