CID 104858

S-nitrosoglutathione

Structural Information

Molecular Formula
C10H16N4O7S
SMILES
C(CC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
InChI
InChI=1S/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/t5-,6-/m0/s1
InChIKey
HYHSBSXUHZOYLX-WDSKDSINSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

1296
References

5461
Patents

336.07397 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.08125 171.9
[M+Na]+ 359.06319 171.7
[M-H]- 335.06669 168.8
[M+NH4]+ 354.10779 181.9
[M+K]+ 375.03713 172.1
[M+H-H2O]+ 319.07123 163.3
[M+HCOO]- 381.07217 186.6
[M+CH3COO]- 395.08782 215.6
[M+Na-2H]- 357.04864 168.2
[M]+ 336.07342 172.5
[M]- 336.07452 172.5
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