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]+ 344.131476 181.7
[M+Na]+ 366.113418 184.3
[M-H]- 342.116924 185.7
[M+NH4]+ 361.158023 193.5
[M+K]+ 382.087358 179.4
[M+H-H2O]+ 326.121460 173.2
[M+HCOO]- 388.122401 196.7
[M+CH3COO]- 402.138051 209.4
[M+Na-2H]- 364.098866 181.3
[M]+ 343.12365142 183.0
[M]- 343.12474858 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.