CID 508201

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,n1,4-trimethyl-

Structural Information

Molecular Formula
C35H50N4O4
SMILES
CC1=C(C=C(C=C1)C(=O)N(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)[C@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C35H50N4O4/c1-23-16-17-26(34(43)38(5)6)19-28(23)32(41)36-29(18-24-12-8-7-9-13-24)31(40)22-39-21-27-15-11-10-14-25(27)20-30(39)33(42)37-35(2,3)4/h7-9,12-13,16-17,19,25,27,29-31,40H,10-11,14-15,18,20-22H2,1-6H3,(H,36,41)(H,37,42)/t25-,27+,29-,30-,31-/m0/s1
InChIKey
JBALPOWNHVKYTP-FFUIWNHXSA-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,1-N,4-trimethylbenzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.3832 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.39048 242.7
[M+Na]+ 613.37242 237.2
[M-H]- 589.37592 247.9
[M+NH4]+ 608.41702 242.9
[M+K]+ 629.34636 235.4
[M+H-H2O]+ 573.38046 231.8
[M+HCOO]- 635.38140 249.0
[M+CH3COO]- 649.39705 271.7
[M+Na-2H]- 611.35787 235.9
[M]+ 590.38265 237.3
[M]- 590.38375 237.3
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.