CID 455879

Chembl419286

Structural Information

Molecular Formula
C31H42N4O3
SMILES
CC(C)C1=CN=C(N1)[C@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)C)O
InChI
InChI=1S/C31H42N4O3/c1-20(2)27-19-32-30(34-27)25(16-23-12-8-6-9-13-23)18-28(37)26(17-24-14-10-7-11-15-24)35-31(38)29(21(3)4)33-22(5)36/h6-15,19-21,25-26,28-29,37H,16-18H2,1-5H3,(H,32,34)(H,33,36)(H,35,38)/t25-,26+,28+,29+/m1/s1
InChIKey
YZBQENDDAGQPSE-JMZGFNRRSA-N
Compound name
(2S)-2-acetamido-N-[(2S,3S,5R)-3-hydroxy-1,6-diphenyl-5-(5-propan-2-yl-1H-imidazol-2-yl)hexan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.3257 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.33298 229.8
[M+Na]+ 541.31492 225.7
[M-H]- 517.31842 232.6
[M+NH4]+ 536.35952 231.2
[M+K]+ 557.28886 222.3
[M+H-H2O]+ 501.32296 218.9
[M+HCOO]- 563.32390 240.1
[M+CH3COO]- 577.33955 249.9
[M+Na-2H]- 539.30037 220.6
[M]+ 518.32515 227.3
[M]- 518.32625 227.3
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.