CID 46186617

S-(methylsulfanyl)glutathione

Structural Information

Molecular Formula
C11H19N3O6S2
SMILES
CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C11H19N3O6S2/c1-21-22-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1
InChIKey
JNHSMKPVSPHKIJ-BQBZGAKWSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(methyldisulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

353.07153 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.07881 177.0
[M+Na]+ 376.06075 175.8
[M-H]- 352.06425 171.3
[M+NH4]+ 371.10535 186.0
[M+K]+ 392.03469 172.8
[M+H-H2O]+ 336.06879 168.8
[M+HCOO]- 398.06973 182.2
[M+CH3COO]- 412.08538 213.4
[M+Na-2H]- 374.04620 171.3
[M]+ 353.07098 176.8
[M]- 353.07208 176.8
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

patents stripe