CID 4092030

Carbobenzyloxyalanyl-s-benzylcysteine benzyl ester

Structural Information

Molecular Formula
C28H30N2O5S
SMILES
CC(C(=O)NC(CSCC1=CC=CC=C1)C(=O)OCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C28H30N2O5S/c1-21(29-28(33)35-18-23-13-7-3-8-14-23)26(31)30-25(20-36-19-24-15-9-4-10-16-24)27(32)34-17-22-11-5-2-6-12-22/h2-16,21,25H,17-20H2,1H3,(H,29,33)(H,30,31)
InChIKey
ULROIICEMQPAKU-UHFFFAOYSA-N
Compound name
benzyl 3-benzylsulfanyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.18753 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.19481 218.8
[M+Na]+ 529.17675 227.4
[M+NH4]+ 524.22135 223.1
[M+K]+ 545.15069 219.7
[M-H]- 505.18025 223.5
[M+Na-2H]- 527.16220 226.4
[M]+ 506.18698 221.4
[M]- 506.18808 221.4
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.