CID 454380

Bdbm9291

Structural Information

Molecular Formula
C40H53N5O5
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H]([C@H]4CCOC4)NC(=O)C5=NC6=CC=CC=C6C=C5)O
InChI
InChI=1S/C40H53N5O5/c1-40(2,3)44-38(48)34-22-28-14-7-8-15-29(28)23-45(34)24-35(46)33(21-26-11-5-4-6-12-26)42-39(49)36(30-19-20-50-25-30)43-37(47)32-18-17-27-13-9-10-16-31(27)41-32/h4-6,9-13,16-18,28-30,33-36,46H,7-8,14-15,19-25H2,1-3H3,(H,42,49)(H,43,47)(H,44,48)/t28-,29+,30-,33-,34-,35+,36-/m0/s1
InChIKey
JPWJMZNJZWAWDA-UEMRSFKDSA-N
Compound name
N-[(1S)-2-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

683.40466 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.41194 250.0
[M+Na]+ 706.39388 240.3
[M-H]- 682.39738 255.9
[M+NH4]+ 701.43848 244.2
[M+K]+ 722.36782 239.1
[M+H-H2O]+ 666.40192 238.4
[M+HCOO]- 728.40286 249.8
[M+CH3COO]- 742.41851 281.9
[M+Na-2H]- 704.37933 244.3
[M]+ 683.40411 240.8
[M]- 683.40521 240.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.