CID 462726

Chembl308574

Structural Information

Molecular Formula
C30H43N5O5
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=NC=C4
InChI
InChI=1S/C30H43N5O5/c1-30(2,3)33-28(37)26-19-34(18-23-9-12-31-13-10-23)14-15-35(26)20-27(36)25(17-22-7-5-4-6-8-22)32-29(38)40-24-11-16-39-21-24/h4-10,12-13,24-27,36H,11,14-21H2,1-3H3,(H,32,38)(H,33,37)/t24-,25-,26-,27+/m0/s1
InChIKey
JYZWNXVNASIREH-YIPNQBBMSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

553.3264 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.333676 230.6
[M+Na]+ 576.315618 225.9
[M-H]- 552.319124 236.2
[M+NH4]+ 571.360223 228.3
[M+K]+ 592.289558 224.2
[M+H-H2O]+ 536.323660 218.4
[M+HCOO]- 598.324601 237.2
[M+CH3COO]- 612.340251 251.9
[M+Na-2H]- 574.301066 226.2
[M]+ 553.32585142 225.9
[M]- 553.32694858 225.9
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.