CID 489376

Chembl412878

Structural Information

Molecular Formula
C42H57N5O4
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1CC(C[C@@H](CC3=CC=CC=C3)C(=O)N[C@H]4CCCC[C@@H]4NC(=O)C5=CC6=CC=CC=C6C=N5)O
InChI
InChI=1S/C42H57N5O4/c1-42(2,3)46-41(51)38-24-30-16-8-10-18-32(30)26-47(38)27-34(48)22-33(21-28-13-5-4-6-14-28)39(49)44-35-19-11-12-20-36(35)45-40(50)37-23-29-15-7-9-17-31(29)25-43-37/h4-7,9,13-15,17,23,25,30,32-36,38,48H,8,10-12,16,18-22,24,26-27H2,1-3H3,(H,44,49)(H,45,50)(H,46,51)/t30-,32+,33+,34?,35-,36-,38-/m0/s1
InChIKey
QXIZXTUHGDAAEB-LJLFVKSZSA-N
Compound name
N-[(1S,2S)-2-[[(2R)-5-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-hydroxypentanoyl]amino]cyclohexyl]isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

695.44104 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.44832 254.7
[M+Na]+ 718.43026 244.5
[M-H]- 694.43376 258.3
[M+NH4]+ 713.47486 247.9
[M+K]+ 734.40420 240.7
[M+H-H2O]+ 678.43830 240.9
[M+HCOO]- 740.43924 252.9
[M+CH3COO]- 754.45489 285.8
[M+Na-2H]- 716.41571 249.7
[M]+ 695.44049 242.5
[M]- 695.44159 242.5
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.