CID 465235

Chembl104523

Structural Information

Molecular Formula
C30H41N3O4
SMILES
CC(C)C(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)O
InChI
InChI=1S/C30H41N3O4/c1-20(2)27(35)25-19-31-28(32-25)23(16-21-12-8-6-9-13-21)18-26(34)24(17-22-14-10-7-11-15-22)33-29(36)37-30(3,4)5/h6-15,19-20,23-24,26-27,34-35H,16-18H2,1-5H3,(H,31,32)(H,33,36)/t23-,24+,26+,27?/m1/s1
InChIKey
ICRGHZIYDWWKSI-VOLZXVPISA-N
Compound name
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[5-(1-hydroxy-2-methylpropyl)-1H-imidazol-2-yl]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

507.3097 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.31698 225.3
[M+Na]+ 530.29892 222.7
[M-H]- 506.30242 227.2
[M+NH4]+ 525.34352 227.2
[M+K]+ 546.27286 219.2
[M+H-H2O]+ 490.30696 215.4
[M+HCOO]- 552.30790 233.8
[M+CH3COO]- 566.32355 240.5
[M+Na-2H]- 528.28437 219.0
[M]+ 507.30915 223.9
[M]- 507.31025 223.9
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.