CID 169502019

2-(2,6-dichlorophenylamino)-benzyl-s-thioether-glutathione

Structural Information

Molecular Formula
C23H26Cl2N4O6S
SMILES
C1=CC(C(=NC2=C(C=CC=C2Cl)Cl)C=C1)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C23H26Cl2N4O6S/c24-14-5-3-6-15(25)21(14)29-17-7-2-1-4-13(17)11-36-12-18(22(33)27-10-20(31)32)28-19(30)9-8-16(26)23(34)35/h1-7,13,16,18H,8-12,26H2,(H,27,33)(H,28,30)(H,31,32)(H,34,35)/t13?,16-,18-/m0/s1
InChIKey
OAZGGSZJXOZFDA-DLJHKNHVSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[6-(2,6-dichlorophenyl)iminocyclohexa-2,4-dien-1-yl]methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

556.09503 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.102306 221.0
[M+Na]+ 579.084248 220.7
[M-H]- 555.087754 224.1
[M+NH4]+ 574.128853 224.6
[M+K]+ 595.058188 216.1
[M+H-H2O]+ 539.092290 214.7
[M+HCOO]- 601.093231 225.1
[M+CH3COO]- 615.108881 253.7
[M+Na-2H]- 577.069696 215.1
[M]+ 556.09448142 225.0
[M]- 556.09557858 225.0
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.