CID 455873

Chembl309195

Structural Information

Molecular Formula
C28H36N4O4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=CC=C2)C3=NC=C(N3)C(=O)NC)O
InChI
InChI=1S/C28H36N4O4/c1-28(2,3)36-27(35)32-22(16-20-13-9-6-10-14-20)24(33)17-21(15-19-11-7-5-8-12-19)25-30-18-23(31-25)26(34)29-4/h5-14,18,21-22,24,33H,15-17H2,1-4H3,(H,29,34)(H,30,31)(H,32,35)/t21-,22+,24+/m1/s1
InChIKey
YITWUXHVYCPPDM-GPXNEJASSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[5-(methylcarbamoyl)-1H-imidazol-2-yl]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.27365 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.28093 220.0
[M+Na]+ 515.26287 218.4
[M-H]- 491.26637 223.5
[M+NH4]+ 510.30747 222.9
[M+K]+ 531.23681 214.9
[M+H-H2O]+ 475.27091 209.4
[M+HCOO]- 537.27185 232.8
[M+CH3COO]- 551.28750 240.0
[M+Na-2H]- 513.24832 216.9
[M]+ 492.27310 218.8
[M]- 492.27420 218.8
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.