CID 508199

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]-4-methyl-n1-(phenylmethyl)-

Structural Information

Molecular Formula
C40H52N4O4
SMILES
CC1=C(C=C(C=C1)C(=O)NCC2=CC=CC=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/C40H52N4O4/c1-27-19-20-31(37(46)41-24-29-15-9-6-10-16-29)22-33(27)38(47)42-34(21-28-13-7-5-8-14-28)36(45)26-44-25-32-18-12-11-17-30(32)23-35(44)39(48)43-40(2,3)4/h5-10,13-16,19-20,22,30,32,34-36,45H,11-12,17-18,21,23-26H2,1-4H3,(H,41,46)(H,42,47)(H,43,48)/t30-,32+,34-,35-,36-/m0/s1
InChIKey
QYJJWRAPNJBOEA-HFXFVJLCSA-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-benzyl-4-methylbenzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.39886 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.40614 253.9
[M+Na]+ 675.38808 246.7
[M-H]- 651.39158 259.9
[M+NH4]+ 670.43268 249.9
[M+K]+ 691.36202 242.9
[M+H-H2O]+ 635.39612 241.1
[M+HCOO]- 697.39706 258.9
[M+CH3COO]- 711.41271 278.8
[M+Na-2H]- 673.37353 248.3
[M]+ 652.39831 246.0
[M]- 652.39941 246.0
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.