CID 508193

1,3-benzenedicarboxamide, n3-[(1s,2s)-3-[(3s,4as,8as)-3-[[(1,1-dimethylethyl)amino]carbonyl]octahydro-2(1h)-isoquinolinyl]-2-hydroxy-1-(phenylmethyl)propyl]-n1,4-dimethyl-n1-(2-pyridinylmethyl)-

Structural Information

Molecular Formula
C40H53N5O4
SMILES
CC1=C(C=C(C=C1)C(=O)N(C)CC2=CC=CC=N2)C(=O)N[C@@H](CC3=CC=CC=C3)[C@H](CN4C[C@H]5CCCC[C@H]5C[C@H]4C(=O)NC(C)(C)C)O
InChI
InChI=1S/C40H53N5O4/c1-27-18-19-30(39(49)44(5)25-32-17-11-12-20-41-32)22-33(27)37(47)42-34(21-28-13-7-6-8-14-28)36(46)26-45-24-31-16-10-9-15-29(31)23-35(45)38(48)43-40(2,3)4/h6-8,11-14,17-20,22,29,31,34-36,46H,9-10,15-16,21,23-26H2,1-5H3,(H,42,47)(H,43,48)/t29-,31+,34-,35-,36-/m0/s1
InChIKey
MYUPPLLYMBAZIG-AURLXOBOSA-N
Compound name
3-N-[(2S,3S)-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]-1-N,4-dimethyl-1-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

667.4097 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.41698 256.5
[M+Na]+ 690.39892 249.3
[M-H]- 666.40242 262.7
[M+NH4]+ 685.44352 251.2
[M+K]+ 706.37286 246.6
[M+H-H2O]+ 650.40696 243.0
[M+HCOO]- 712.40790 260.8
[M+CH3COO]- 726.42355 283.9
[M+Na-2H]- 688.38437 250.9
[M]+ 667.40915 250.3
[M]- 667.41025 250.3
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.