CID 53477713

Cysteineglutathione disulfide

Structural Information

Molecular Formula
C13H22N4O8S2
SMILES
C(CC(=O)N[C@@H](CSSCC(C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
InChI
InChI=1S/C13H22N4O8S2/c14-6(12(22)23)1-2-9(18)17-8(11(21)16-3-10(19)20)5-27-26-4-7(15)13(24)25/h6-8H,1-5,14-15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)/t6-,7?,8-/m0/s1
InChIKey
BNRXZEPOHPEEAS-PPSBICQBSA-N
Compound name
(2S)-2-amino-5-[[(2R)-3-[(2-amino-2-carboxyethyl)disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

20
References

374
Patents

426.08792 Da
Monoisotopic Mass

-7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.09520 188.1
[M+Na]+ 449.07714 182.8
[M+NH4]+ 444.12174 217.8
[M+K]+ 465.05108 217.9
[M-H]- 425.08064 221.0
[M+Na-2H]- 447.06259 181.4
[M]+ 426.08737 184.3
[M]- 426.08847 184.3
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