CID 455868

Chembl81190

Structural Information

Molecular Formula
C31H41N3O4
SMILES
CCC(C)C(=O)C1=CN=C(N1)[C@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C31H41N3O4/c1-6-21(2)28(36)26-20-32-29(33-26)24(17-22-13-9-7-10-14-22)19-27(35)25(18-23-15-11-8-12-16-23)34-30(37)38-31(3,4)5/h7-16,20-21,24-25,27,35H,6,17-19H2,1-5H3,(H,32,33)(H,34,37)/t21?,24-,25+,27+/m1/s1
InChIKey
MBTVQXIFCMWMJG-BDDFBLSPSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[5-(2-methylbutanoyl)-1H-imidazol-2-yl]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.3097 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.31698 229.3
[M+Na]+ 542.29892 227.0
[M-H]- 518.30242 232.3
[M+NH4]+ 537.34352 231.3
[M+K]+ 558.27286 223.3
[M+H-H2O]+ 502.30696 218.9
[M+HCOO]- 564.30790 239.1
[M+CH3COO]- 578.32355 244.7
[M+Na-2H]- 540.28437 222.9
[M]+ 519.30915 229.3
[M]- 519.31025 229.3
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.