CID 508198

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-(1-naphthalenylmethyl)-

Structural Information

Molecular Formula
C45H56N4O4
SMILES
CC1=C(C=C(C=C1)C(=O)N(C)CC2=CC=CC3=CC=CC=C32)C(=O)N[C@@H](CC4=CC=CC=C4)[C@H](CN5C[C@H]6CCCC[C@H]6C[C@H]5C(=O)NC(C)(C)C)O
InChI
InChI=1S/C45H56N4O4/c1-30-22-23-34(44(53)48(5)27-36-20-13-19-32-16-11-12-21-37(32)36)25-38(30)42(51)46-39(24-31-14-7-6-8-15-31)41(50)29-49-28-35-18-10-9-17-33(35)26-40(49)43(52)47-45(2,3)4/h6-8,11-16,19-23,25,33,35,39-41,50H,9-10,17-18,24,26-29H2,1-5H3,(H,46,51)(H,47,52)/t33-,35+,39-,40-,41-/m0/s1
InChIKey
VBQAZTSYWRNVIK-CYJRTLQBSA-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-(naphthalen-1-ylmethyl)benzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

716.4302 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.43748 266.4
[M+Na]+ 739.41942 258.4
[M-H]- 715.42292 273.5
[M+NH4]+ 734.46402 260.9
[M+K]+ 755.39336 255.6
[M+H-H2O]+ 699.42746 252.5
[M+HCOO]- 761.42840 269.2
[M+CH3COO]- 775.44405 293.8
[M+Na-2H]- 737.40487 260.4
[M]+ 716.42965 259.9
[M]- 716.43075 259.9
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.