CID 11954070

S-(2,2-dichloro-1-hydroxy)ethyl glutathione

Structural Information

Molecular Formula
C12H19Cl2N3O7S
SMILES
C(CC(=O)N[C@@H](CSC(C(Cl)Cl)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
InChI
InChI=1S/C12H19Cl2N3O7S/c13-9(14)12(24)25-4-6(10(21)16-3-8(19)20)17-7(18)2-1-5(15)11(22)23/h5-6,9,12,24H,1-4,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/t5-,6-,12?/m0/s1
InChIKey
RULDRNMMLPUXQI-LBHDVABESA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,2-dichloro-1-hydroxyethyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

419.03207 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.03935 187.8
[M+Na]+ 442.02129 187.1
[M+NH4]+ 437.06589 187.8
[M+K]+ 457.99523 187.8
[M-H]- 418.02479 180.7
[M+Na-2H]- 440.00674 182.4
[M]+ 419.03152 185.3
[M]- 419.03262 185.3
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