CID 5272519

Benzenebutanamide, n-[4-(2-amino-4-thiazolyl)phenyl]-beta-[(cyclohexylcarbonyl)methylamino]-, (betas)-

Structural Information

Molecular Formula
C27H32N4O2S
SMILES
CN([C@@H](CC1=CC=CC=C1)CC(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N)C(=O)C4CCCCC4
InChI
InChI=1S/C27H32N4O2S/c1-31(26(33)21-10-6-3-7-11-21)23(16-19-8-4-2-5-9-19)17-25(32)29-22-14-12-20(13-15-22)24-18-34-27(28)30-24/h2,4-5,8-9,12-15,18,21,23H,3,6-7,10-11,16-17H2,1H3,(H2,28,30)(H,29,32)/t23-/m0/s1
InChIKey
JVDAFVDRDZJMHZ-QHCPKHFHSA-N
Compound name
N-[(2S)-4-[4-(2-amino-1,3-thiazol-4-yl)anilino]-4-oxo-1-phenylbutan-2-yl]-N-methylcyclohexanecarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.2246 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.23188 213.6
[M+Na]+ 499.21382 212.9
[M-H]- 475.21732 223.8
[M+NH4]+ 494.25842 220.2
[M+K]+ 515.18776 208.1
[M+H-H2O]+ 459.22186 202.6
[M+HCOO]- 521.22280 227.1
[M+CH3COO]- 535.23845 243.3
[M+Na-2H]- 497.19927 208.9
[M]+ 476.22405 210.1
[M]- 476.22515 210.1
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.