CID 445707

S-benzylglutathione

Structural Information

Molecular Formula
C17H23N3O6S
SMILES
C1=CC=C(C=C1)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C17H23N3O6S/c18-12(17(25)26)6-7-14(21)20-13(16(24)19-8-15(22)23)10-27-9-11-4-2-1-3-5-11/h1-5,12-13H,6-10,18H2,(H,19,24)(H,20,21)(H,22,23)(H,25,26)/t12-,13-/m0/s1
InChIKey
XYJWEQWNNKNSFU-STQMWFEESA-N
Compound name
(2S)-2-amino-5-[[(2R)-3-benzylsulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

27
Patents

397.13077 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.13805 192.0
[M+Na]+ 420.11999 190.5
[M-H]- 396.12349 190.2
[M+NH4]+ 415.16459 199.3
[M+K]+ 436.09393 188.4
[M+H-H2O]+ 380.12803 183.2
[M+HCOO]- 442.12897 203.6
[M+CH3COO]- 456.14462 222.8
[M+Na-2H]- 418.10544 187.1
[M]+ 397.13022 191.4
[M]- 397.13132 191.4
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.