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 194.3
[M+Na]+ 506.01620 196.0
[M-H]- 482.01970 191.8
[M+NH4]+ 501.06080 199.5
[M+K]+ 521.99014 192.3
[M+H-H2O]+ 466.02424 190.5
[M+HCOO]- 528.02518 195.5
[M+CH3COO]- 542.04083 233.8
[M+Na-2H]- 504.00165 187.5
[M]+ 483.02643 198.1
[M]- 483.02753 198.1
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.