CID 11954074

S-(formylmethyl)glutathione

Structural Information

Molecular Formula
C12H19N3O7S
SMILES
C(CC(=O)N[C@@H](CSCC=O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
InChI
InChI=1S/C12H19N3O7S/c13-7(12(21)22)1-2-9(17)15-8(6-23-4-3-16)11(20)14-5-10(18)19/h3,7-8H,1-2,4-6,13H2,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1
InChIKey
VKLQBAQSSOPXGF-YUMQZZPRSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-(2-oxoethylsulfanyl)propan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

349.09436 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.10164 177.9
[M+Na]+ 372.08358 177.4
[M-H]- 348.08708 173.1
[M+NH4]+ 367.12818 193.5
[M+K]+ 388.05752 176.4
[M+H-H2O]+ 332.09162 169.8
[M+HCOO]- 394.09256 189.6
[M+CH3COO]- 408.10821 213.8
[M+Na-2H]- 370.06903 172.3
[M]+ 349.09381 178.2
[M]- 349.09491 178.2
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.