CID 164037

2,5,6-trichloro-3-(glutathion-s-yl)-1,4-benzoquinone

Structural Information

Molecular Formula
C16H16Cl3N3O8S
SMILES
C(CC(=O)N[C@@H](CSC1=C(C(=O)C(=C(C1=O)Cl)Cl)Cl)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
InChI
InChI=1S/C16H16Cl3N3O8S/c17-9-10(18)13(27)14(11(19)12(9)26)31-4-6(15(28)21-3-8(24)25)22-7(23)2-1-5(20)16(29)30/h5-6H,1-4,20H2,(H,21,28)(H,22,23)(H,24,25)(H,29,30)/t5-,6-/m0/s1
InChIKey
WGAYQHYSLBCCLN-WDSKDSINSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-(2,4,5-trichloro-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

514.97235 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.97963 196.0
[M+Na]+ 537.96157 199.1
[M-H]- 513.96507 195.8
[M+NH4]+ 533.00617 202.0
[M+K]+ 553.93551 195.3
[M+H-H2O]+ 497.96961 194.2
[M+HCOO]- 559.97055 194.5
[M+CH3COO]- 573.98620 241.4
[M+Na-2H]- 535.94702 188.6
[M]+ 514.97180 201.6
[M]- 514.97290 201.6
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

No patent data available for this compound.