CID 5272515

N-[(1s)-3-[4-(2-aminothiazol-4-yl)anilino]-1-benzyl-3-oxo-propyl]cyclohexanecarboxamide

Structural Information

Molecular Formula
C26H30N4O2S
SMILES
C1CCC(CC1)C(=O)N[C@@H](CC2=CC=CC=C2)CC(=O)NC3=CC=C(C=C3)C4=CSC(=N4)N
InChI
InChI=1S/C26H30N4O2S/c27-26-30-23(17-33-26)19-11-13-21(14-12-19)28-24(31)16-22(15-18-7-3-1-4-8-18)29-25(32)20-9-5-2-6-10-20/h1,3-4,7-8,11-14,17,20,22H,2,5-6,9-10,15-16H2,(H2,27,30)(H,28,31)(H,29,32)/t22-/m0/s1
InChIKey
BMOYAYHOMUUFIF-QFIPXVFZSA-N
Compound name
N-[(2S)-4-[4-(2-amino-1,3-thiazol-4-yl)anilino]-4-oxo-1-phenylbutan-2-yl]cyclohexanecarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.20895 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.21623 207.8
[M+Na]+ 485.19817 207.5
[M-H]- 461.20167 216.8
[M+NH4]+ 480.24277 214.5
[M+K]+ 501.17211 201.5
[M+H-H2O]+ 445.20621 197.2
[M+HCOO]- 507.20715 221.3
[M+CH3COO]- 521.22280 213.4
[M+Na-2H]- 483.18362 204.4
[M]+ 462.20840 202.8
[M]- 462.20950 202.8
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.