CID 126961173

2,6-dichloro-3-(glutathion-s-yl)-hydroquinone

Structural Information

Molecular Formula
C16H19Cl2N3O8S
SMILES
C1=C(C(=C(C(=C1Cl)O)Cl)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O
InChI
InChI=1S/C16H19Cl2N3O8S/c17-6-3-9(22)14(12(18)13(6)26)30-5-8(15(27)20-4-11(24)25)21-10(23)2-1-7(19)16(28)29/h3,7-8,22,26H,1-2,4-5,19H2,(H,20,27)(H,21,23)(H,24,25)(H,28,29)/t7-,8-/m0/s1
InChIKey
MGSQNPUEAQIQMC-YUMQZZPRSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,4-dichloro-3,6-dihydroxyphenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

483.02698 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.03426 202.5
[M+Na]+ 506.01620 204.8
[M+NH4]+ 501.06080 202.4
[M+K]+ 521.99014 204.2
[M-H]- 482.01970 197.8
[M+Na-2H]- 504.00165 199.1
[M]+ 483.02643 201.3
[M]- 483.02753 201.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.