CID 5272520

(3s)-n-[4-(2-aminothiazol-4-yl)phenyl]-3-(benzylamino)-4-phenyl-butanamide

Structural Information

Molecular Formula
C26H26N4OS
SMILES
C1=CC=C(C=C1)C[C@@H](CC(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N)NCC4=CC=CC=C4
InChI
InChI=1S/C26H26N4OS/c27-26-30-24(18-32-26)21-11-13-22(14-12-21)29-25(31)16-23(15-19-7-3-1-4-8-19)28-17-20-9-5-2-6-10-20/h1-14,18,23,28H,15-17H2,(H2,27,30)(H,29,31)/t23-/m0/s1
InChIKey
AEUHFGDOOAXHIR-QHCPKHFHSA-N
Compound name
(3S)-N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-(benzylamino)-4-phenylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.18274 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.19002 203.3
[M+Na]+ 465.17196 206.5
[M-H]- 441.17546 213.5
[M+NH4]+ 460.21656 211.3
[M+K]+ 481.14590 198.9
[M+H-H2O]+ 425.18000 192.5
[M+HCOO]- 487.18094 221.7
[M+CH3COO]- 501.19659 210.7
[M+Na-2H]- 463.15741 203.3
[M]+ 442.18219 202.3
[M]- 442.18329 202.3
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.