CID 18218192

Cysteinyl-asparagine

Structural Information

Molecular Formula
C7H13N3O4S
SMILES
C(C(C(=O)O)NC(=O)C(CS)N)C(=O)N
InChI
InChI=1S/C7H13N3O4S/c8-3(2-15)6(12)10-4(7(13)14)1-5(9)11/h3-4,15H,1-2,8H2,(H2,9,11)(H,10,12)(H,13,14)
InChIKey
AYKQJQVWUYEZNU-UHFFFAOYSA-N
Compound name
4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

235.06268 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.06996 152.0
[M+Na]+ 258.05190 154.4
[M-H]- 234.05540 149.1
[M+NH4]+ 253.09650 166.8
[M+K]+ 274.02584 153.7
[M+H-H2O]+ 218.05994 145.0
[M+HCOO]- 280.06088 166.1
[M+CH3COO]- 294.07653 195.1
[M+Na-2H]- 256.03735 148.0
[M]+ 235.06213 149.3
[M]- 235.06323 149.3
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

patents stripe