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]+ 310.110776 173.4
[M+Na]+ 332.092718 176.8
[M-H]- 308.096224 176.0
[M+NH4]+ 327.137323 187.6
[M+K]+ 348.066658 174.6
[M+H-H2O]+ 292.100760 165.8
[M+HCOO]- 354.101701 188.9
[M+CH3COO]- 368.117351 204.9
[M+Na-2H]- 330.078166 171.4
[M]+ 309.10295142 177.7
[M]- 309.10404858 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.