CID 5272571

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

Structural Information

Molecular Formula
C31H28N6O2S
SMILES
C1=CC=C(C=C1)CN(CC(=O)N(CC2=CC=CC=N2)CC3=CC=CC=N3)C(=O)C4=CC=C(C=C4)C5=CSC(=N5)N
InChI
InChI=1S/C31H28N6O2S/c32-31-35-28(22-40-31)24-12-14-25(15-13-24)30(39)37(18-23-8-2-1-3-9-23)21-29(38)36(19-26-10-4-6-16-33-26)20-27-11-5-7-17-34-27/h1-17,22H,18-21H2,(H2,32,35)
InChIKey
AEAOBRGHQJMSNV-UHFFFAOYSA-N
Compound name
4-(2-amino-1,3-thiazol-4-yl)-N-benzyl-N-[2-[bis(pyridin-2-ylmethyl)amino]-2-oxoethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.19946 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.20674 226.7
[M+Na]+ 571.18868 228.8
[M-H]- 547.19218 239.7
[M+NH4]+ 566.23328 227.9
[M+K]+ 587.16262 222.5
[M+H-H2O]+ 531.19672 213.1
[M+HCOO]- 593.19766 243.0
[M+CH3COO]- 607.21331 232.2
[M+Na-2H]- 569.17413 226.7
[M]+ 548.19891 228.3
[M]- 548.20001 228.3
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.