CID 462717

Chembl73723

Structural Information

Molecular Formula
C31H42N4O6
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CCOC3)O)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C31H42N4O6/c1-31(2,3)33-28(37)26-19-35(29(38)23-12-8-5-9-13-23)16-15-34(26)20-27(36)25(18-22-10-6-4-7-11-22)32-30(39)41-24-14-17-40-21-24/h4-13,24-27,36H,14-21H2,1-3H3,(H,32,39)(H,33,37)/t24-,25-,26-,27+/m0/s1
InChIKey
BAORUQUJKZMCRU-YIPNQBBMSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(2S)-4-benzoyl-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

566.3104 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.31768 232.7
[M+Na]+ 589.29962 227.3
[M-H]- 565.30312 239.4
[M+NH4]+ 584.34422 230.9
[M+K]+ 605.27356 226.7
[M+H-H2O]+ 549.30766 221.5
[M+HCOO]- 611.30860 239.7
[M+CH3COO]- 625.32425 254.1
[M+Na-2H]- 587.28507 227.0
[M]+ 566.30985 227.9
[M]- 566.31095 227.9
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.