CID 5272474

N-[4-(2-aminothiazol-4-yl)phenyl]-3-[benzyl(cyclohexylmethyl)amino]propanamide

Structural Information

Molecular Formula
C26H32N4OS
SMILES
C1CCC(CC1)CN(CCC(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N)CC4=CC=CC=C4
InChI
InChI=1S/C26H32N4OS/c27-26-29-24(19-32-26)22-11-13-23(14-12-22)28-25(31)15-16-30(17-20-7-3-1-4-8-20)18-21-9-5-2-6-10-21/h1,3-4,7-8,11-14,19,21H,2,5-6,9-10,15-18H2,(H2,27,29)(H,28,31)
InChIKey
YFTQFLLYMLOCNR-UHFFFAOYSA-N
Compound name
N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-[benzyl(cyclohexylmethyl)amino]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.22968 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.23696 205.6
[M+Na]+ 471.21890 206.1
[M-H]- 447.22240 215.8
[M+NH4]+ 466.26350 213.8
[M+K]+ 487.19284 199.9
[M+H-H2O]+ 431.22694 194.4
[M+HCOO]- 493.22788 221.2
[M+CH3COO]- 507.24353 212.1
[M+Na-2H]- 469.20435 203.1
[M]+ 448.22913 202.2
[M]- 448.23023 202.2
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.