CID 455555

Chembl29312

Structural Information

Molecular Formula
C39H41N5O5
SMILES
CC(C)(C)NC(=O)C1=C(C=CC2=CC=CC=C21)C[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/C39H41N5O5/c1-39(2,3)44-38(49)35-27(18-17-25-13-7-9-15-28(25)35)22-33(45)31(21-24-11-5-4-6-12-24)42-37(48)32(23-34(40)46)43-36(47)30-20-19-26-14-8-10-16-29(26)41-30/h4-20,31-33,45H,21-23H2,1-3H3,(H2,40,46)(H,42,48)(H,43,47)(H,44,49)/t31-,32-,33+/m0/s1
InChIKey
JIOGFGHGVPFHGE-XFCANUNOSA-N
Compound name
(2S)-N-[(2S,3R)-4-[1-(tert-butylcarbamoyl)naphthalen-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

659.3108 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.31808 251.7
[M+Na]+ 682.30002 247.7
[M-H]- 658.30352 257.4
[M+NH4]+ 677.34462 248.0
[M+K]+ 698.27396 245.9
[M+H-H2O]+ 642.30806 239.6
[M+HCOO]- 704.30900 262.4
[M+CH3COO]- 718.32465 281.9
[M+Na-2H]- 680.28547 251.9
[M]+ 659.31025 250.6
[M]- 659.31135 250.6
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.