CID 131752665

Gamma-glutamyl-s-methylcysteinyl-beta-alanine

Structural Information

Molecular Formula
C12H21N3O6S
SMILES
CSCC(C(=O)NCCC(=O)O)NC(=O)CCC(C(=O)O)N
InChI
InChI=1S/C12H21N3O6S/c1-22-6-8(11(19)14-5-4-10(17)18)15-9(16)3-2-7(13)12(20)21/h7-8H,2-6,13H2,1H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21)
InChIKey
MSEXKIKRSMQHDG-UHFFFAOYSA-N
Compound name
2-amino-5-[[1-(2-carboxyethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

335.1151 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.12238 177.1
[M+Na]+ 358.10432 176.6
[M-H]- 334.10782 172.4
[M+NH4]+ 353.14892 187.2
[M+K]+ 374.07826 175.6
[M+H-H2O]+ 318.11236 169.3
[M+HCOO]- 380.11330 188.5
[M+CH3COO]- 394.12895 212.2
[M+Na-2H]- 356.08977 171.1
[M]+ 335.11455 176.8
[M]- 335.11565 176.8
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

patents stripe