CID 444104

Glutathione sulfonic acid

Structural Information

Molecular Formula
C10H17N3O9S
SMILES
C(CC(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
InChI
InChI=1S/C10H17N3O9S/c11-5(10(18)19)1-2-7(14)13-6(4-23(20,21)22)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21,22)/t5-,6-/m0/s1
InChIKey
QGWRMTHFAZVWAM-WDSKDSINSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

99
Patents

355.06854 Da
Monoisotopic Mass

-5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.07582 171.4
[M+Na]+ 378.05776 171.1
[M-H]- 354.06126 165.5
[M+NH4]+ 373.10236 180.3
[M+K]+ 394.03170 171.3
[M+H-H2O]+ 338.06580 164.1
[M+HCOO]- 400.06674 174.5
[M+CH3COO]- 414.08239 210.5
[M+Na-2H]- 376.04321 168.3
[M]+ 355.06799 170.7
[M]- 355.06909 170.7
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