CID 47596

Pp-s-benzyl-l-cysteine potassium

Structural Information

Molecular Formula
C19H21NO3S
SMILES
C1=CC=C(C=C1)CCC(=O)NC(CSCC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C19H21NO3S/c21-18(12-11-15-7-3-1-4-8-15)20-17(19(22)23)14-24-13-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,20,21)(H,22,23)
InChIKey
CROZUUROMCWABD-UHFFFAOYSA-N
Compound name
3-benzylsulfanyl-2-(3-phenylpropanoylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.1242 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.13148 181.7
[M+Na]+ 366.11342 184.3
[M-H]- 342.11692 185.7
[M+NH4]+ 361.15802 193.5
[M+K]+ 382.08736 179.4
[M+H-H2O]+ 326.12146 173.2
[M+HCOO]- 388.12240 196.7
[M+CH3COO]- 402.13805 209.4
[M+Na-2H]- 364.09887 181.3
[M]+ 343.12365 183.0
[M]- 343.12475 183.0
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.