CID 449342

S-(3-iodobenzyl)glutathione

Structural Information

Molecular Formula
C17H22IN3O6S
SMILES
C1=CC(=CC(=C1)I)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C17H22IN3O6S/c18-11-3-1-2-10(6-11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)5-4-12(19)17(26)27/h1-3,6,12-13H,4-5,7-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1
InChIKey
AHWSFXKKIDTZBI-STQMWFEESA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(3-iodophenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

523.0274 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.03468 221.3
[M+Na]+ 546.01662 213.4
[M-H]- 522.02012 213.1
[M+NH4]+ 541.06122 223.5
[M+K]+ 561.99056 216.8
[M+H-H2O]+ 506.02466 208.6
[M+HCOO]- 568.02560 227.4
[M+CH3COO]- 582.04125 232.7
[M+Na-2H]- 544.00207 202.3
[M]+ 523.02685 218.0
[M]- 523.02795 218.0
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.