CID 455870

Chembl312709

Structural Information

Molecular Formula
C32H41N3O4
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)C4CCCC4)O
InChI
InChI=1S/C32H41N3O4/c1-32(2,3)39-31(38)35-26(19-23-14-8-5-9-15-23)28(36)20-25(18-22-12-6-4-7-13-22)30-33-21-27(34-30)29(37)24-16-10-11-17-24/h4-9,12-15,21,24-26,28,36H,10-11,16-20H2,1-3H3,(H,33,34)(H,35,38)/t25-,26+,28+/m1/s1
InChIKey
HTGAWEHIMBRWSZ-PBWSGDRGSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-[5-(cyclopentanecarbonyl)-1H-imidazol-2-yl]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.3097 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.31698 228.5
[M+Na]+ 554.29892 224.7
[M-H]- 530.30242 234.6
[M+NH4]+ 549.34352 231.2
[M+K]+ 570.27286 220.9
[M+H-H2O]+ 514.30696 218.3
[M+HCOO]- 576.30790 238.2
[M+CH3COO]- 590.32355 243.4
[M+Na-2H]- 552.28437 220.8
[M]+ 531.30915 225.0
[M]- 531.31025 225.0
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.