CID 5272369

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

Structural Information

Molecular Formula
C23H26N4O3S
SMILES
CC(C)(C)OC(=O)N(CC1=CC=CC=C1)CC(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N
InChI
InChI=1S/C23H26N4O3S/c1-23(2,3)30-22(29)27(13-16-7-5-4-6-8-16)14-20(28)25-18-11-9-17(10-12-18)19-15-31-21(24)26-19/h4-12,15H,13-14H2,1-3H3,(H2,24,26)(H,25,28)
InChIKey
YPKZFOZKUITLIY-UHFFFAOYSA-N
Compound name
tert-butyl N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-benzylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.17258 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.17986 206.4
[M+Na]+ 461.16180 209.7
[M-H]- 437.16530 215.6
[M+NH4]+ 456.20640 215.7
[M+K]+ 477.13574 206.1
[M+H-H2O]+ 421.16984 196.6
[M+HCOO]- 483.17078 223.9
[M+CH3COO]- 497.18643 234.9
[M+Na-2H]- 459.14725 205.8
[M]+ 438.17203 209.4
[M]- 438.17313 209.4
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.