CID 462727

Chembl74862

Structural Information

Molecular Formula
C31H44N4O6
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=C4O
InChI
InChI=1S/C31H44N4O6/c1-31(2,3)33-29(38)26-19-34(18-23-11-7-8-12-27(23)36)14-15-35(26)20-28(37)25(17-22-9-5-4-6-10-22)32-30(39)41-24-13-16-40-21-24/h4-12,24-26,28,36-37H,13-21H2,1-3H3,(H,32,39)(H,33,38)/t24-,25-,26-,28+/m0/s1
InChIKey
NEERRBMRXPJUQB-KJNQLLBQSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-[(2-hydroxyphenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.3261 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.33338 234.1
[M+Na]+ 591.31532 229.1
[M-H]- 567.31882 239.8
[M+NH4]+ 586.35992 232.0
[M+K]+ 607.28926 227.9
[M+H-H2O]+ 551.32336 223.0
[M+HCOO]- 613.32430 240.4
[M+CH3COO]- 627.33995 253.9
[M+Na-2H]- 589.30077 228.5
[M]+ 568.32555 229.3
[M]- 568.32665 229.3
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.