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]+ 557.10231 221.0
[M+Na]+ 579.08425 220.7
[M-H]- 555.08775 224.1
[M+NH4]+ 574.12885 224.6
[M+K]+ 595.05819 216.1
[M+H-H2O]+ 539.09229 214.7
[M+HCOO]- 601.09323 225.1
[M+CH3COO]- 615.10888 253.7
[M+Na-2H]- 577.06970 215.1
[M]+ 556.09448 225.0
[M]- 556.09558 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.