CID 78061794

N-acetyldjenkolic acid

Structural Information

Molecular Formula
C9H16N2O5S2
SMILES
CC(=O)NC(CSCSCC(C(=O)O)N)C(=O)O
InChI
InChI=1S/C9H16N2O5S2/c1-5(12)11-7(9(15)16)3-18-4-17-2-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)
InChIKey
KXLLUVVNYPFZTI-UHFFFAOYSA-N
Compound name
3-[(2-acetamido-2-carboxyethyl)sulfanylmethylsulfanyl]-2-aminopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

296.05005 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.05733 164.3
[M+Na]+ 319.03927 165.2
[M-H]- 295.04277 159.3
[M+NH4]+ 314.08387 176.3
[M+K]+ 335.01321 161.9
[M+H-H2O]+ 279.04731 157.1
[M+HCOO]- 341.04825 169.8
[M+CH3COO]- 355.06390 200.5
[M+Na-2H]- 317.02472 159.1
[M]+ 296.04950 164.3
[M]- 296.05060 164.3
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