CID 9894372

S-acetylglutathione

Structural Information

Molecular Formula
C12H19N3O7S
SMILES
CC(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C12H19N3O7S/c1-6(16)23-5-8(11(20)14-4-10(18)19)15-9(17)3-2-7(13)12(21)22/h7-8H,2-5,13H2,1H3,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1
InChIKey
FVRWSIPJNWXCEO-YUMQZZPRSA-N
Compound name
(2S)-5-[[(2R)-3-acetylsulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

313
Patents

349.09436 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.10164 178.7
[M+Na]+ 372.08358 178.1
[M-H]- 348.08708 174.1
[M+NH4]+ 367.12818 194.2
[M+K]+ 388.05752 177.8
[M+H-H2O]+ 332.09162 170.9
[M+HCOO]- 394.09256 184.7
[M+CH3COO]- 408.10821 214.2
[M+Na-2H]- 370.06903 172.0
[M]+ 349.09381 178.4
[M]- 349.09491 178.4
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.