CID 455872

Chembl79719

Structural Information

Molecular Formula
C28H35N3O5
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)OC)O
InChI
InChI=1S/C28H35N3O5/c1-28(2,3)36-27(34)31-22(16-20-13-9-6-10-14-20)24(32)17-21(15-19-11-7-5-8-12-19)25-29-18-23(30-25)26(33)35-4/h5-14,18,21-22,24,32H,15-17H2,1-4H3,(H,29,30)(H,31,34)/t21-,22+,24+/m1/s1
InChIKey
MJHIYHMPOJDFSJ-GPXNEJASSA-N
Compound name
methyl 2-[(2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]-1H-imidazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.25766 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.26494 220.1
[M+Na]+ 516.24688 219.2
[M-H]- 492.25038 223.6
[M+NH4]+ 511.29148 223.2
[M+K]+ 532.22082 216.2
[M+H-H2O]+ 476.25492 209.7
[M+HCOO]- 538.25586 232.0
[M+CH3COO]- 552.27151 236.8
[M+Na-2H]- 514.23233 216.3
[M]+ 493.25711 220.9
[M]- 493.25821 220.9
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.