CID 452938

Gsh monome ester

Structural Information

Molecular Formula
C11H19N3O6S
SMILES
COC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C11H19N3O6S/c1-20-9(16)4-13-10(17)7(5-21)14-8(15)3-2-6(12)11(18)19/h6-7,21H,2-5,12H2,1H3,(H,13,17)(H,14,15)(H,18,19)/t6-,7-/m0/s1
InChIKey
GZFOMNDCXQBAAX-BQBZGAKWSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

236
Patents

321.09946 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.10674 172.9
[M+Na]+ 344.08868 173.0
[M+NH4]+ 339.13328 174.1
[M+K]+ 360.06262 172.7
[M-H]- 320.09218 167.7
[M+Na-2H]- 342.07413 169.1
[M]+ 321.09891 170.6
[M]- 321.10001 170.6
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