CID 508190

Benzamide, 3-[(3,4-dihydro-2(1h)-isoquinolinyl)carbonyl]-n-[(1s,2s)-3-[2-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]-2-hydroxy-1-(phenylmethyl)propyl]-4-ethyl-

Structural Information

Molecular Formula
C40H45N3O4
SMILES
CCC1=C(C=C(C=C1)C(=O)N[C@@H](CC2=CC=CC=C2)[C@H](CC3=CC=CC=C3C(=O)NC(C)(C)C)O)C(=O)N4CCC5=CC=CC=C5C4
InChI
InChI=1S/C40H45N3O4/c1-5-28-19-20-31(24-34(28)39(47)43-22-21-29-15-9-10-17-32(29)26-43)37(45)41-35(23-27-13-7-6-8-14-27)36(44)25-30-16-11-12-18-33(30)38(46)42-40(2,3)4/h6-20,24,35-36,44H,5,21-23,25-26H2,1-4H3,(H,41,45)(H,42,46)/t35-,36-/m0/s1
InChIKey
LHPFGUSBKQRAKY-ZPGRZCPFSA-N
Compound name
N-[(2S,3S)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-ethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

631.341 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.34828 253.7
[M+Na]+ 654.33022 250.1
[M-H]- 630.33372 261.2
[M+NH4]+ 649.37482 251.0
[M+K]+ 670.30416 245.3
[M+H-H2O]+ 614.33826 240.4
[M+HCOO]- 676.33920 261.7
[M+CH3COO]- 690.35485 272.0
[M+Na-2H]- 652.31567 249.3
[M]+ 631.34045 250.2
[M]- 631.34155 250.2
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.