CID 115260

S-methylglutathione

Structural Information

Molecular Formula
C11H19N3O6S
SMILES
CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C11H19N3O6S/c1-21-5-7(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
QTQDDTSVRVWHMO-BQBZGAKWSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

43
References

495
Patents

321.09946 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.10674 172.9
[M+Na]+ 344.08868 172.8
[M-H]- 320.09218 168.4
[M+NH4]+ 339.13328 183.5
[M+K]+ 360.06262 172.0
[M+H-H2O]+ 304.09672 165.2
[M+HCOO]- 366.09766 184.5
[M+CH3COO]- 380.11331 209.3
[M+Na-2H]- 342.07413 167.3
[M]+ 321.09891 172.2
[M]- 321.10001 172.2
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.