CID 21515

L-3-(benzylthio)-n-(phenylacetyl)alanine

Structural Information

Molecular Formula
C18H19NO3S
SMILES
C1=CC=C(C=C1)CC(=O)NC(CSCC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C18H19NO3S/c20-17(11-14-7-3-1-4-8-14)19-16(18(21)22)13-23-12-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,19,20)(H,21,22)
InChIKey
QPJDYFJSCDMPOG-UHFFFAOYSA-N
Compound name
3-benzylsulfanyl-2-[(2-phenylacetyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.10855 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.11583 177.4
[M+Na]+ 352.09777 180.4
[M-H]- 328.10127 181.6
[M+NH4]+ 347.14237 189.7
[M+K]+ 368.07171 175.7
[M+H-H2O]+ 312.10581 169.1
[M+HCOO]- 374.10675 192.7
[M+CH3COO]- 388.12240 206.4
[M+Na-2H]- 350.08322 177.4
[M]+ 329.10800 178.3
[M]- 329.10910 178.3
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

No patent data available for this compound.