CID 503076

2-quinolinecarboxamide, n-[(1s,2r)-1-[[[(1s,2r)-3-[2-[[(1,1-dimethylethyl)amino]carbonyl]phenoxy]-2-hydroxy-1-(phenylmethyl)propyl]amino]carbonyl]-2-methylbutyl]-

Structural Information

Molecular Formula
C37H44N4O5
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](COC2=CC=CC=C2C(=O)NC(C)(C)C)O)NC(=O)C3=NC4=CC=CC=C4C=C3
InChI
InChI=1S/C37H44N4O5/c1-6-24(2)33(40-35(44)29-21-20-26-16-10-12-18-28(26)38-29)36(45)39-30(22-25-14-8-7-9-15-25)31(42)23-46-32-19-13-11-17-27(32)34(43)41-37(3,4)5/h7-21,24,30-31,33,42H,6,22-23H2,1-5H3,(H,39,45)(H,40,44)(H,41,43)/t24?,30-,31-,33-/m0/s1
InChIKey
OYASPPVVYCVWJS-HYVQNTLESA-N
Compound name
N-[(2S)-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenoxy]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.3312 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.33848 249.5
[M+Na]+ 647.32042 244.6
[M-H]- 623.32392 254.4
[M+NH4]+ 642.36502 246.9
[M+K]+ 663.29436 242.9
[M+H-H2O]+ 607.32846 237.5
[M+HCOO]- 669.32940 259.8
[M+CH3COO]- 683.34505 273.0
[M+Na-2H]- 645.30587 246.6
[M]+ 624.33065 249.5
[M]- 624.33175 249.5
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.