CID 5272460

N-[3-[4-(2-aminothiazol-4-yl)anilino]-3-oxo-propyl]-n-benzyl-benzamide

Structural Information

Molecular Formula
C26H24N4O2S
SMILES
C1=CC=C(C=C1)CN(CCC(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C26H24N4O2S/c27-26-29-23(18-33-26)20-11-13-22(14-12-20)28-24(31)15-16-30(17-19-7-3-1-4-8-19)25(32)21-9-5-2-6-10-21/h1-14,18H,15-17H2,(H2,27,29)(H,28,31)
InChIKey
LGDGIFBSHSNENG-UHFFFAOYSA-N
Compound name
N-[3-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-oxopropyl]-N-benzylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.162 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.16928 208.7
[M+Na]+ 479.15122 211.9
[M-H]- 455.15472 220.4
[M+NH4]+ 474.19582 216.5
[M+K]+ 495.12516 205.9
[M+H-H2O]+ 439.15926 197.6
[M+HCOO]- 501.16020 227.8
[M+CH3COO]- 515.17585 216.3
[M+Na-2H]- 477.13667 208.0
[M]+ 456.16145 209.4
[M]- 456.16255 209.4
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.