CID 468385

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

Structural Information

Molecular Formula
C35H39N5O6
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C35H39N5O6/c1-35(2,3)40-32(44)25-10-6-4-9-23(25)19-30(42)28(18-21-12-15-24(41)16-13-21)38-34(46)29(20-31(36)43)39-33(45)27-17-14-22-8-5-7-11-26(22)37-27/h4-17,28-30,41-42H,18-20H2,1-3H3,(H2,36,43)(H,38,46)(H,39,45)(H,40,44)/t28-,29-,30+/m0/s1
InChIKey
DNOQHOUEMNXMGN-OIFRRMEBSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

625.29004 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.29732 244.2
[M+Na]+ 648.27926 239.7
[M-H]- 624.28276 248.2
[M+NH4]+ 643.32386 240.5
[M+K]+ 664.25320 238.9
[M+H-H2O]+ 608.28730 233.0
[M+HCOO]- 670.28824 254.5
[M+CH3COO]- 684.30389 274.2
[M+Na-2H]- 646.26471 241.8
[M]+ 625.28949 241.6
[M]- 625.29059 241.6
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.