CID 53678652

Chebi:144484

Structural Information

Molecular Formula
C6H9NO5S2
SMILES
C([C@@H](C(=O)O)N)SSCC(=O)C(=O)O
InChI
InChI=1S/C6H9NO5S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3H,1-2,7H2,(H,9,10)(H,11,12)/t3-/m0/s1
InChIKey
BEZUIRBPGNVXFZ-VKHMYHEASA-N
Compound name
(2R)-2-amino-3-[(2-carboxy-2-oxoethyl)disulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

238.99222 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.99950 148.5
[M+Na]+ 261.98144 152.0
[M-H]- 237.98494 144.3
[M+NH4]+ 257.02604 163.3
[M+K]+ 277.95538 148.8
[M+H-H2O]+ 221.98948 142.4
[M+HCOO]- 283.99042 155.3
[M+CH3COO]- 298.00607 186.2
[M+Na-2H]- 259.96689 144.8
[M]+ 238.99167 149.1
[M]- 238.99277 149.1
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