CID 5272288

Tert-butyl [[4-[4-[[methyl-[2-(4-pyridyl)ethyl]carbamoyl]amino]phenyl]thiazol-2-yl]amino] carbonate

Structural Information

Molecular Formula
C23H27N5O4S
SMILES
CC(C)(C)OC(=O)ONC1=NC(=CS1)C2=CC=C(C=C2)NC(=O)N(C)CCC3=CC=NC=C3
InChI
InChI=1S/C23H27N5O4S/c1-23(2,3)31-22(30)32-27-20-26-19(15-33-20)17-5-7-18(8-6-17)25-21(29)28(4)14-11-16-9-12-24-13-10-16/h5-10,12-13,15H,11,14H2,1-4H3,(H,25,29)(H,26,27)
InChIKey
MSSCTUHMNAUJMK-UHFFFAOYSA-N
Compound name
tert-butyl [[4-[4-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]phenyl]-1,3-thiazol-2-yl]amino] carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.17838 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.18566 211.9
[M+Na]+ 492.16760 214.9
[M-H]- 468.17110 220.3
[M+NH4]+ 487.21220 218.8
[M+K]+ 508.14154 212.2
[M+H-H2O]+ 452.17564 201.3
[M+HCOO]- 514.17658 228.9
[M+CH3COO]- 528.19223 239.5
[M+Na-2H]- 490.15305 212.9
[M]+ 469.17783 217.5
[M]- 469.17893 217.5
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.