CID 11954071

2-s-glutathionyl acetate

Structural Information

Molecular Formula
C12H19N3O8S
SMILES
C(CC(=O)N[C@@H](CSCC(=O)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
InChI
InChI=1S/C12H19N3O8S/c13-6(12(22)23)1-2-8(16)15-7(4-24-5-10(19)20)11(21)14-3-9(17)18/h6-7H,1-5,13H2,(H,14,21)(H,15,16)(H,17,18)(H,19,20)(H,22,23)/t6-,7-/m0/s1
InChIKey
WBINJBFJLWYSJZ-BQBZGAKWSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(carboxymethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

33
Patents

365.0893 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.09658 179.6
[M+Na]+ 388.07852 177.2
[M+NH4]+ 383.12312 202.9
[M+K]+ 404.05246 201.8
[M-H]- 364.08202 205.0
[M+Na-2H]- 386.06397 173.4
[M]+ 365.08875 175.9
[M]- 365.08985 175.9
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