CID 5272572

4-(2-aminothiazol-4-yl)-n-benzyl-n-[2-[benzyl(2-pyridylmethyl)amino]-2-oxo-ethyl]benzamide

Structural Information

Molecular Formula
C32H29N5O2S
SMILES
C1=CC=C(C=C1)CN(CC2=CC=CC=N2)C(=O)CN(CC3=CC=CC=C3)C(=O)C4=CC=C(C=C4)C5=CSC(=N5)N
InChI
InChI=1S/C32H29N5O2S/c33-32-35-29(23-40-32)26-14-16-27(17-15-26)31(39)37(20-25-11-5-2-6-12-25)22-30(38)36(19-24-9-3-1-4-10-24)21-28-13-7-8-18-34-28/h1-18,23H,19-22H2,(H2,33,35)
InChIKey
RFMDEVOLOIFSGD-UHFFFAOYSA-N
Compound name
4-(2-amino-1,3-thiazol-4-yl)-N-benzyl-N-[2-[benzyl(pyridin-2-ylmethyl)amino]-2-oxoethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

547.2042 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.21148 229.3
[M+Na]+ 570.19342 230.9
[M-H]- 546.19692 243.2
[M+NH4]+ 565.23802 231.8
[M+K]+ 586.16736 224.8
[M+H-H2O]+ 530.20146 216.1
[M+HCOO]- 592.20240 246.5
[M+CH3COO]- 606.21805 235.0
[M+Na-2H]- 568.17887 228.3
[M]+ 547.20365 230.8
[M]- 547.20475 230.8
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.