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

211
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 173.3
[M+Na]+ 344.08868 173.8
[M-H]- 320.09218 170.3
[M+NH4]+ 339.13328 184.8
[M+K]+ 360.06262 173.8
[M+H-H2O]+ 304.09672 165.5
[M+HCOO]- 366.09766 186.5
[M+CH3COO]- 380.11331 210.8
[M+Na-2H]- 342.07413 168.2
[M]+ 321.09891 174.5
[M]- 321.10001 174.5
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.