CID 22788903

2-(glutathion-s-yl)-propene

Structural Information

Molecular Formula
C13H21N3O6S
SMILES
C=CCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C13H21N3O6S/c1-2-5-23-7-9(12(20)15-6-11(18)19)16-10(17)4-3-8(14)13(21)22/h2,8-9H,1,3-7,14H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/t8-,9-/m0/s1
InChIKey
HYWLPDOKCGRIQZ-IUCAKERBSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

4
Patents

347.1151 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.12238 179.9
[M+Na]+ 370.10432 179.1
[M+NH4]+ 365.14892 203.5
[M+K]+ 386.07826 178.6
[M-H]- 346.10782 173.8
[M+Na-2H]- 368.08977 175.0
[M]+ 347.11455 177.1
[M]- 347.11565 177.1
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

patents stripe