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

10
Patents

335.1151 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.122376 177.1
[M+Na]+ 358.104318 176.6
[M-H]- 334.107824 172.4
[M+NH4]+ 353.148923 187.2
[M+K]+ 374.078258 175.6
[M+H-H2O]+ 318.112360 169.3
[M+HCOO]- 380.113301 188.5
[M+CH3COO]- 394.128951 212.2
[M+Na-2H]- 356.089766 171.1
[M]+ 335.11455142 176.8
[M]- 335.11564858 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