CID 21119846

S-(1,2,2-trichlorovinyl)glutathione

Structural Information

Molecular Formula
C12H16Cl3N3O6S
SMILES
C(CC(=O)N[C@@H](CSC(=C(Cl)Cl)Cl)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
InChI
InChI=1S/C12H16Cl3N3O6S/c13-9(14)10(15)25-4-6(11(22)17-3-8(20)21)18-7(19)2-1-5(16)12(23)24/h5-6H,1-4,16H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)/t5-,6-/m0/s1
InChIKey
ZGVLZGGEFXEFQB-WDSKDSINSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-(1,2,2-trichloroethenylsulfanyl)propan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

57
Patents

434.98254 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.98982 191.6
[M+Na]+ 457.97176 192.5
[M+NH4]+ 453.01636 192.3
[M+K]+ 473.94570 191.4
[M-H]- 433.97526 185.2
[M+Na-2H]- 455.95721 187.0
[M]+ 434.98199 189.9
[M]- 434.98309 189.9
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