CID 5272523

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

Structural Information

Molecular Formula
C33H36N4O2S
SMILES
C1CCC(CC1)C(=O)N(CC2=CC=CC=C2)[C@@H](CC3=CC=CC=C3)CC(=O)NC4=CC=C(C=C4)C5=CSC(=N5)N
InChI
InChI=1S/C33H36N4O2S/c34-33-36-30(23-40-33)26-16-18-28(19-17-26)35-31(38)21-29(20-24-10-4-1-5-11-24)37(22-25-12-6-2-7-13-25)32(39)27-14-8-3-9-15-27/h1-2,4-7,10-13,16-19,23,27,29H,3,8-9,14-15,20-22H2,(H2,34,36)(H,35,38)/t29-/m0/s1
InChIKey
JMQVBWZMJARDAL-LJAQVGFWSA-N
Compound name
N-[(2S)-4-[4-(2-amino-1,3-thiazol-4-yl)anilino]-4-oxo-1-phenylbutan-2-yl]-N-benzylcyclohexanecarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.2559 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.26318 229.6
[M+Na]+ 575.24512 227.3
[M-H]- 551.24862 241.9
[M+NH4]+ 570.28972 232.3
[M+K]+ 591.21906 221.4
[M+H-H2O]+ 535.25316 217.4
[M+HCOO]- 597.25410 242.3
[M+CH3COO]- 611.26975 233.5
[M+Na-2H]- 573.23057 225.0
[M]+ 552.25535 225.4
[M]- 552.25645 225.4
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.