CID 5272534

Benzenepropanamide, n-[4-(2-amino-4-thiazolyl)phenyl]-alpha-[(2,2-dimethyl-1-oxopropyl)amino]-, (alphas)-

Structural Information

Molecular Formula
C23H26N4O2S
SMILES
CC(C)(C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N
InChI
InChI=1S/C23H26N4O2S/c1-23(2,3)21(29)26-18(13-15-7-5-4-6-8-15)20(28)25-17-11-9-16(10-12-17)19-14-30-22(24)27-19/h4-12,14,18H,13H2,1-3H3,(H2,24,27)(H,25,28)(H,26,29)/t18-/m0/s1
InChIKey
LNKSIKVSOWHQFE-SFHVURJKSA-N
Compound name
N-[(2S)-1-[4-(2-amino-1,3-thiazol-4-yl)anilino]-1-oxo-3-phenylpropan-2-yl]-2,2-dimethylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.17764 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.18492 202.3
[M+Na]+ 445.16686 205.5
[M-H]- 421.17036 210.1
[M+NH4]+ 440.21146 211.7
[M+K]+ 461.14080 200.4
[M+H-H2O]+ 405.17490 193.0
[M+HCOO]- 467.17584 218.1
[M+CH3COO]- 481.19149 231.2
[M+Na-2H]- 443.15231 201.2
[M]+ 422.17709 202.3
[M]- 422.17819 202.3
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.