CID 5272385

Carbamic acid, [2-[[4-(2-amino-4-thiazolyl)phenyl]amino]-2-oxoethyl][2-(2-pyridinyl)ethyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C23H27N5O3S
SMILES
CC(C)(C)OC(=O)N(CCC1=CC=CC=N1)CC(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N
InChI
InChI=1S/C23H27N5O3S/c1-23(2,3)31-22(30)28(13-11-17-6-4-5-12-25-17)14-20(29)26-18-9-7-16(8-10-18)19-15-32-21(24)27-19/h4-10,12,15H,11,13-14H2,1-3H3,(H2,24,27)(H,26,29)
InChIKey
LHCRZPPUUDUVIA-UHFFFAOYSA-N
Compound name
tert-butyl N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(2-pyridin-2-ylethyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.18347 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.19075 209.2
[M+Na]+ 476.17269 212.5
[M-H]- 452.17619 217.1
[M+NH4]+ 471.21729 216.6
[M+K]+ 492.14663 208.7
[M+H-H2O]+ 436.18073 198.7
[M+HCOO]- 498.18167 225.4
[M+CH3COO]- 512.19732 237.5
[M+Na-2H]- 474.15814 208.9
[M]+ 453.18292 212.6
[M]- 453.18402 212.6
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.