CID 462723

Chembl72784

Structural Information

Molecular Formula
C33H48N4O5
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)CCCC4=CC=CC=C4
InChI
InChI=1S/C33H48N4O5/c1-33(2,3)35-31(39)29-22-36(17-10-15-25-11-6-4-7-12-25)18-19-37(29)23-30(38)28(21-26-13-8-5-9-14-26)34-32(40)42-27-16-20-41-24-27/h4-9,11-14,27-30,38H,10,15-24H2,1-3H3,(H,34,40)(H,35,39)/t27-,28-,29-,30+/m0/s1
InChIKey
QIZHTCXZLIEVJQ-GCXHJFECSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(3-phenylpropyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.3625 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.36978 240.1
[M+Na]+ 603.35172 234.0
[M-H]- 579.35522 246.2
[M+NH4]+ 598.39632 238.0
[M+K]+ 619.32566 232.1
[M+H-H2O]+ 563.35976 228.2
[M+HCOO]- 625.36070 247.0
[M+CH3COO]- 639.37635 257.7
[M+Na-2H]- 601.33717 234.1
[M]+ 580.36195 235.8
[M]- 580.36305 235.8
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.