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

327
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

literature stripe

Patent stripe

patents stripe