CID 189122

S-formylglutathione

Structural Information

Molecular Formula
C11H17N3O7S
SMILES
C(CC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
InChI
InChI=1S/C11H17N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h5-7H,1-4,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1
InChIKey
FHXAGOICBFGEBF-BQBZGAKWSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-formylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

285
Patents

335.07874 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.08602 173.7
[M+Na]+ 358.06796 173.6
[M-H]- 334.07146 169.1
[M+NH4]+ 353.11256 183.5
[M+K]+ 374.04190 172.8
[M+H-H2O]+ 318.07600 165.8
[M+HCOO]- 380.07694 185.7
[M+CH3COO]- 394.09259 210.9
[M+Na-2H]- 356.05341 168.5
[M]+ 335.07819 173.7
[M]- 335.07929 173.7
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