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]+ 453.19548 209.6
[M+Na]+ 475.17742 212.0
[M-H]- 451.18092 217.1
[M+NH4]+ 470.22202 217.6
[M+K]+ 491.15136 207.5
[M+H-H2O]+ 435.18546 199.9
[M+HCOO]- 497.18640 225.2
[M+CH3COO]- 511.20205 235.6
[M+Na-2H]- 473.16287 208.3
[M]+ 452.18765 211.1
[M]- 452.18875 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.