CID 468384

(2s)-n-[(1s,2r)-1-[(4-benzyloxyphenyl)methyl]-3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C42H45N5O6
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=C(C=C2)OCC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C42H45N5O6/c1-42(2,3)47-39(50)32-15-9-7-14-30(32)24-37(48)35(23-27-17-20-31(21-18-27)53-26-28-11-5-4-6-12-28)45-41(52)36(25-38(43)49)46-40(51)34-22-19-29-13-8-10-16-33(29)44-34/h4-22,35-37,48H,23-26H2,1-3H3,(H2,43,49)(H,45,52)(H,46,51)(H,47,50)/t35-,36-,37+/m0/s1
InChIKey
NJWLYLSXDSCHMX-AGSXMJPOSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

715.337 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.34428 262.4
[M+Na]+ 738.32622 255.7
[M-H]- 714.32972 269.3
[M+NH4]+ 733.37082 254.7
[M+K]+ 754.30016 254.8
[M+H-H2O]+ 698.33426 248.9
[M+HCOO]- 760.33520 272.4
[M+CH3COO]- 774.35085 290.6
[M+Na-2H]- 736.31167 260.3
[M]+ 715.33645 260.7
[M]- 715.33755 260.7
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.