CID 5272589

4-(2-aminothiazol-4-yl)-n-[2-(dibenzylamino)-2-oxo-ethyl]-n-[(1s)-1-phenylethyl]benzamide

Structural Information

Molecular Formula
C34H32N4O2S
SMILES
C[C@@H](C1=CC=CC=C1)N(CC(=O)N(CC2=CC=CC=C2)CC3=CC=CC=C3)C(=O)C4=CC=C(C=C4)C5=CSC(=N5)N
InChI
InChI=1S/C34H32N4O2S/c1-25(28-15-9-4-10-16-28)38(33(40)30-19-17-29(18-20-30)31-24-41-34(35)36-31)23-32(39)37(21-26-11-5-2-6-12-26)22-27-13-7-3-8-14-27/h2-20,24-25H,21-23H2,1H3,(H2,35,36)/t25-/m0/s1
InChIKey
KDJXVCBNPGUMFB-VWLOTQADSA-N
Compound name
4-(2-amino-1,3-thiazol-4-yl)-N-[2-(dibenzylamino)-2-oxoethyl]-N-[(1S)-1-phenylethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.2246 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.23188 235.7
[M+Na]+ 583.21382 235.9
[M-H]- 559.21732 250.4
[M+NH4]+ 578.25842 238.8
[M+K]+ 599.18776 230.6
[M+H-H2O]+ 543.22186 223.0
[M+HCOO]- 605.22280 252.4
[M+CH3COO]- 619.23845 240.9
[M+Na-2H]- 581.19927 232.3
[M]+ 560.22405 236.8
[M]- 560.22515 236.8
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.