CID 5272476

N-[4-(2-aminothiazol-4-yl)phenyl]-3-[benzyl-[(1s)-1-phenylethyl]amino]propanamide

Structural Information

Molecular Formula
C27H28N4OS
SMILES
C[C@@H](C1=CC=CC=C1)N(CCC(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N)CC4=CC=CC=C4
InChI
InChI=1S/C27H28N4OS/c1-20(22-10-6-3-7-11-22)31(18-21-8-4-2-5-9-21)17-16-26(32)29-24-14-12-23(13-15-24)25-19-33-27(28)30-25/h2-15,19-20H,16-18H2,1H3,(H2,28,30)(H,29,32)/t20-/m0/s1
InChIKey
OFTWTSJPPXLFAF-FQEVSTJZSA-N
Compound name
N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-[benzyl-[(1S)-1-phenylethyl]amino]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.1984 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.20568 209.6
[M+Na]+ 479.18762 212.3
[M-H]- 455.19112 221.0
[M+NH4]+ 474.23222 217.5
[M+K]+ 495.16156 206.0
[M+H-H2O]+ 439.19566 198.4
[M+HCOO]- 501.19660 228.0
[M+CH3COO]- 515.21225 217.0
[M+Na-2H]- 477.17307 208.3
[M]+ 456.19785 210.1
[M]- 456.19895 210.1
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.