CID 508196

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-(pyrazinylmethyl)-

Structural Information

Molecular Formula
C39H52N6O4
SMILES
CC1=C(C=C(C=C1)C(=O)N(C)CC2=NC=CN=C2)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/C39H52N6O4/c1-26-15-16-29(38(49)44(5)24-31-22-40-17-18-41-31)20-32(26)36(47)42-33(19-27-11-7-6-8-12-27)35(46)25-45-23-30-14-10-9-13-28(30)21-34(45)37(48)43-39(2,3)4/h6-8,11-12,15-18,20,22,28,30,33-35,46H,9-10,13-14,19,21,23-25H2,1-5H3,(H,42,47)(H,43,48)/t28-,30+,33-,34-,35-/m0/s1
InChIKey
YCGLYEMGJDIPOY-KZSHPEKSSA-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-(pyrazin-2-ylmethyl)benzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

668.405 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.41228 255.2
[M+Na]+ 691.39422 248.4
[M-H]- 667.39772 260.5
[M+NH4]+ 686.43882 248.5
[M+K]+ 707.36816 245.5
[M+H-H2O]+ 651.40226 241.2
[M+HCOO]- 713.40320 258.5
[M+CH3COO]- 727.41885 283.5
[M+Na-2H]- 689.37967 250.7
[M]+ 668.40445 249.2
[M]- 668.40555 249.2
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.