CID 462721

Chembl74629

Structural Information

Molecular Formula
C31H44N4O5
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)CC4=CC=CC=C4
InChI
InChI=1S/C31H44N4O5/c1-31(2,3)33-29(37)27-20-34(19-24-12-8-5-9-13-24)15-16-35(27)21-28(36)26(18-23-10-6-4-7-11-23)32-30(38)40-25-14-17-39-22-25/h4-13,25-28,36H,14-22H2,1-3H3,(H,32,38)(H,33,37)/t25-,26-,27-,28+/m0/s1
InChIKey
PBNVQWGCOXPACH-LAJGZZDBSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(2S)-4-benzyl-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

0
Patents

552.3312 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.33848 232.1
[M+Na]+ 575.32042 227.0
[M-H]- 551.32392 238.6
[M+NH4]+ 570.36502 231.1
[M+K]+ 591.29436 225.3
[M+H-H2O]+ 535.32846 220.5
[M+HCOO]- 597.32940 239.7
[M+CH3COO]- 611.34505 252.1
[M+Na-2H]- 573.30587 227.0
[M]+ 552.33065 227.2
[M]- 552.33175 227.2
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.