CID 470617

{3-[n-((1s,2r)-3-{3-aza-4-[n-(tert-butyl)carbamoyl]bicyclo[4.4.0]dec-3-yl}-2-hydroxy-1-benzylpropyl)carbamoyl]-4-methylphenyl}-n-methyl-n-benzylcarboxamide

Structural Information

Molecular Formula
C41H54N4O4
SMILES
CC1=C(C=C(C=C1)C(=O)N(C)CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=CC=C3)[C@@H](CN4CC5CCCCC5CC4C(=O)NC(C)(C)C)O
InChI
InChI=1S/C41H54N4O4/c1-28-20-21-32(40(49)44(5)25-30-16-10-7-11-17-30)23-34(28)38(47)42-35(22-29-14-8-6-9-15-29)37(46)27-45-26-33-19-13-12-18-31(33)24-36(45)39(48)43-41(2,3)4/h6-11,14-17,20-21,23,31,33,35-37,46H,12-13,18-19,22,24-27H2,1-5H3,(H,42,47)(H,43,48)/t31?,33?,35-,36?,37+/m0/s1
InChIKey
VOJRPYRTFSBDSQ-AKYCBZDKSA-N
Compound name
1-N-benzyl-3-N-[(2S,3R)-4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-1-N,4-dimethylbenzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.4145 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.42178 257.8
[M+Na]+ 689.40372 250.2
[M-H]- 665.40722 264.9
[M+NH4]+ 684.44832 253.8
[M+K]+ 705.37766 247.7
[M+H-H2O]+ 649.41176 244.8
[M+HCOO]- 711.41270 262.9
[M+CH3COO]- 725.42835 284.2
[M+Na-2H]- 687.38917 251.1
[M]+ 666.41395 251.4
[M]- 666.41505 251.4
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.