CID 460984

(2s)-n-[(1s,2s)-1-benzyl-3-[[2-(tert-butylcarbamoyl)-1-naphthyl]oxy]-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C39H41N5O6
SMILES
CC(C)(C)NC(=O)C1=C(C2=CC=CC=C2C=C1)OC[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C39H41N5O6/c1-39(2,3)44-36(47)28-19-17-25-13-7-9-15-27(25)35(28)50-23-33(45)31(21-24-11-5-4-6-12-24)42-38(49)32(22-34(40)46)43-37(48)30-20-18-26-14-8-10-16-29(26)41-30/h4-20,31-33,45H,21-23H2,1-3H3,(H2,40,46)(H,42,49)(H,43,48)(H,44,47)/t31-,32-,33+/m0/s1
InChIKey
FMLSUNGTOPSHIQ-XFCANUNOSA-N
Compound name
(2S)-N-[(2S,3S)-4-[2-(tert-butylcarbamoyl)naphthalen-1-yl]oxy-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

675.30566 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.31294 253.2
[M+Na]+ 698.29488 248.8
[M-H]- 674.29838 258.8
[M+NH4]+ 693.33948 248.7
[M+K]+ 714.26882 248.1
[M+H-H2O]+ 658.30292 240.8
[M+HCOO]- 720.30386 264.0
[M+CH3COO]- 734.31951 284.0
[M+Na-2H]- 696.28033 253.9
[M]+ 675.30511 253.3
[M]- 675.30621 253.3
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.