CID 5272517

Tert-butyl n-[(1s)-3-[4-(2-aminothiazol-4-yl)anilino]-1-benzyl-3-oxo-propyl]carbamate

Structural Information

Molecular Formula
C24H28N4O3S
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)CC(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N
InChI
InChI=1S/C24H28N4O3S/c1-24(2,3)31-23(30)27-19(13-16-7-5-4-6-8-16)14-21(29)26-18-11-9-17(10-12-18)20-15-32-22(25)28-20/h4-12,15,19H,13-14H2,1-3H3,(H2,25,28)(H,26,29)(H,27,30)/t19-/m0/s1
InChIKey
UMKGUOKMRHYALB-IBGZPJMESA-N
Compound name
tert-butyl N-[(2S)-4-[4-(2-amino-1,3-thiazol-4-yl)anilino]-4-oxo-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.1882 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.195476 209.6
[M+Na]+ 475.177418 212.0
[M-H]- 451.180924 217.1
[M+NH4]+ 470.222023 217.6
[M+K]+ 491.151358 207.5
[M+H-H2O]+ 435.185460 199.9
[M+HCOO]- 497.186401 225.2
[M+CH3COO]- 511.202051 235.6
[M+Na-2H]- 473.162866 208.3
[M]+ 452.18765142 211.1
[M]- 452.18874858 211.1
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.