CID 98438

S-(propyl)glutathione

Structural Information

Molecular Formula
C13H23N3O6S
SMILES
CCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C13H23N3O6S/c1-2-5-23-7-9(12(20)15-6-11(18)19)16-10(17)4-3-8(14)13(21)22/h8-9H,2-7,14H2,1H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/t8-,9-/m0/s1
InChIKey
IJQSYVSEZCHJFD-IUCAKERBSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-propylsulfanylpropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

34
Patents

349.13077 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.138046 181.3
[M+Na]+ 372.119988 180.4
[M-H]- 348.123494 176.4
[M+NH4]+ 367.164593 190.8
[M+K]+ 388.093928 179.2
[M+H-H2O]+ 332.128030 173.3
[M+HCOO]- 394.128971 192.3
[M+CH3COO]- 408.144621 215.1
[M+Na-2H]- 370.105436 174.9
[M]+ 349.13022142 181.4
[M]- 349.13131858 181.4
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