CID 131752644

(g-glutamyl-g-glutamyl)-s-methylcysteine

Structural Information

Molecular Formula
C14H23N3O8S
SMILES
CSCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)N
InChI
InChI=1S/C14H23N3O8S/c1-26-6-9(14(24)25)17-11(19)5-3-8(13(22)23)16-10(18)4-2-7(15)12(20)21/h7-9H,2-6,15H2,1H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)(H,24,25)
InChIKey
GKIHDWYFYBDIIK-UHFFFAOYSA-N
Compound name
2-amino-5-[[1-carboxy-4-[(1-carboxy-2-methylsulfanylethyl)amino]-4-oxobutyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.12057 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.12785 186.9
[M+Na]+ 416.10979 215.5
[M+NH4]+ 411.15439 210.2
[M+K]+ 432.08373 208.7
[M-H]- 392.11329 212.0
[M+Na-2H]- 414.09524 180.1
[M]+ 393.12002 207.3
[M]- 393.12112 207.3
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.