CID 470613

Chembl163563

Structural Information

Molecular Formula
C39H43N3O4
SMILES
CC1=CC(=CC(=C1)C(=O)N2CCC3=CC=CC=C3C2)C(=O)N[C@@H](CC4=CC=CC=C4)[C@@H](CC5=CC=CC=C5C(=O)NC(C)(C)C)O
InChI
InChI=1S/C39H43N3O4/c1-26-20-31(23-32(21-26)38(46)42-19-18-28-14-8-9-16-30(28)25-42)36(44)40-34(22-27-12-6-5-7-13-27)35(43)24-29-15-10-11-17-33(29)37(45)41-39(2,3)4/h5-17,20-21,23,34-35,43H,18-19,22,24-25H2,1-4H3,(H,40,44)(H,41,45)/t34-,35+/m0/s1
InChIKey
ILFUMFOVCIKJRF-OIDHKYIRSA-N
Compound name
N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

617.3254 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.33268 249.7
[M+Na]+ 640.31462 246.5
[M-H]- 616.31812 257.4
[M+NH4]+ 635.35922 247.6
[M+K]+ 656.28856 242.0
[M+H-H2O]+ 600.32266 236.6
[M+HCOO]- 662.32360 258.0
[M+CH3COO]- 676.33925 269.3
[M+Na-2H]- 638.30007 245.8
[M]+ 617.32485 245.9
[M]- 617.32595 245.9
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.