CID 87067662

Acetylcystine

Structural Information

Molecular Formula
C8H14N2O5S2
SMILES
CC(=O)C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N
InChI
InChI=1S/C8H14N2O5S2/c1-3(11)6(5(10)8(14)15)17-16-2-4(9)7(12)13/h4-6H,2,9-10H2,1H3,(H,12,13)(H,14,15)/t4-,5-,6?/m0/s1
InChIKey
SBQSMJWMEQRETE-HVYQYDHPSA-N
Compound name
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-4-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

979
Patents

282.03442 Da
Monoisotopic Mass

-6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.04170 160.3
[M+Na]+ 305.02364 161.2
[M-H]- 281.02714 154.9
[M+NH4]+ 300.06824 172.3
[M+K]+ 320.99758 158.5
[M+H-H2O]+ 265.03168 153.3
[M+HCOO]- 327.03262 164.5
[M+CH3COO]- 341.04827 198.9
[M+Na-2H]- 303.00909 153.6
[M]+ 282.03387 158.5
[M]- 282.03497 158.5
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