CID 5272587

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

Structural Information

Molecular Formula
C33H31N5O2S
SMILES
C[C@@H](C1=CC=CC=C1)N(CC2=CC=NC=C2)C(=O)CN(CC3=CC=CC=C3)C(=O)C4=CC=C(C=C4)C5=CSC(=N5)N
InChI
InChI=1S/C33H31N5O2S/c1-24(27-10-6-3-7-11-27)38(21-26-16-18-35-19-17-26)31(39)22-37(20-25-8-4-2-5-9-25)32(40)29-14-12-28(13-15-29)30-23-41-33(34)36-30/h2-19,23-24H,20-22H2,1H3,(H2,34,36)/t24-/m0/s1
InChIKey
JAEDQOAXFGKDGS-DEOSSOPVSA-N
Compound name
4-(2-amino-1,3-thiazol-4-yl)-N-benzyl-N-[2-oxo-2-[[(1S)-1-phenylethyl]-(pyridin-4-ylmethyl)amino]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

561.21985 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.22713 233.0
[M+Na]+ 584.20907 233.6
[M-H]- 560.21257 246.8
[M+NH4]+ 579.25367 234.8
[M+K]+ 600.18301 228.2
[M+H-H2O]+ 544.21711 219.8
[M+HCOO]- 606.21805 248.8
[M+CH3COO]- 620.23370 238.1
[M+Na-2H]- 582.19452 230.7
[M]+ 561.21930 234.3
[M]- 561.22040 234.3
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.