CID 462719

Chembl308771

Structural Information

Molecular Formula
C30H41N5O6
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=CN=CC=C4
InChI
InChI=1S/C30H41N5O6/c1-30(2,3)33-27(37)25-18-35(28(38)22-10-7-12-31-17-22)14-13-34(25)19-26(36)24(16-21-8-5-4-6-9-21)32-29(39)41-23-11-15-40-20-23/h4-10,12,17,23-26,36H,11,13-16,18-20H2,1-3H3,(H,32,39)(H,33,37)/t23-,24-,25-,26+/m0/s1
InChIKey
MGQGMSBZCVCODU-ASDGIDEWSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridine-3-carbonyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.30566 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.31294 231.0
[M+Na]+ 590.29488 226.0
[M-H]- 566.29838 236.8
[M+NH4]+ 585.33948 227.9
[M+K]+ 606.26882 225.4
[M+H-H2O]+ 550.30292 219.2
[M+HCOO]- 612.30386 237.1
[M+CH3COO]- 626.31951 253.9
[M+Na-2H]- 588.28033 226.2
[M]+ 567.30511 226.4
[M]- 567.30621 226.4
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.