CID 3079238

Glycine, n-(2-((acetylthio)methyl)-1-oxo-3-phenylpropyl)-, methyl ester, (r)-

Structural Information

Molecular Formula
C15H19NO4S
SMILES
CC(=O)SC[C@H](CC1=CC=CC=C1)C(=O)NCC(=O)OC
InChI
InChI=1S/C15H19NO4S/c1-11(17)21-10-13(8-12-6-4-3-5-7-12)15(19)16-9-14(18)20-2/h3-7,13H,8-10H2,1-2H3,(H,16,19)/t13-/m0/s1
InChIKey
ZZQJPPJIRYFBFN-ZDUSSCGKSA-N
Compound name
methyl 2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

309.1035 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.11078 173.4
[M+Na]+ 332.09272 176.8
[M-H]- 308.09622 176.0
[M+NH4]+ 327.13732 187.6
[M+K]+ 348.06666 174.6
[M+H-H2O]+ 292.10076 165.8
[M+HCOO]- 354.10170 188.9
[M+CH3COO]- 368.11735 204.9
[M+Na-2H]- 330.07817 171.4
[M]+ 309.10295 177.7
[M]- 309.10405 177.7
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.