CID 5272472

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

Structural Information

Molecular Formula
C24H28N4O3S
SMILES
CC(C)(C)OC(=O)N(CCC(=O)NC1=CC=C(C=C1)C2=CSC(=N2)N)CC3=CC=CC=C3
InChI
InChI=1S/C24H28N4O3S/c1-24(2,3)31-23(30)28(15-17-7-5-4-6-8-17)14-13-21(29)26-19-11-9-18(10-12-19)20-16-32-22(25)27-20/h4-12,16H,13-15H2,1-3H3,(H2,25,27)(H,26,29)
InChIKey
XMZXETNUVUXVNA-UHFFFAOYSA-N
Compound name
tert-butyl N-[3-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-oxopropyl]-N-benzylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.1882 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.19548 210.6
[M+Na]+ 475.17742 213.5
[M-H]- 451.18092 219.5
[M+NH4]+ 470.22202 219.3
[M+K]+ 491.15136 209.7
[M+H-H2O]+ 435.18546 200.6
[M+HCOO]- 497.18640 227.7
[M+CH3COO]- 511.20205 237.8
[M+Na-2H]- 473.16287 209.5
[M]+ 452.18765 213.9
[M]- 452.18875 213.9
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.