CID 490005

Chembl115762

Structural Information

Molecular Formula
C23H27BN4O4
SMILES
B([C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC2=CC=CC=C21)NC(=O)C3=NC=CN=C3)(O)O
InChI
InChI=1S/C23H27BN4O4/c1-15(2)12-21(24(31)32)28-22(29)19(27-23(30)20-14-25-10-11-26-20)13-17-8-5-7-16-6-3-4-9-18(16)17/h3-11,14-15,19,21,31-32H,12-13H2,1-2H3,(H,27,30)(H,28,29)/t19-,21-/m0/s1
InChIKey
IDEMDGOAXVIESX-FPOVZHCZSA-N
Compound name
[(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

434.21252 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.21980 201.3
[M+Na]+ 457.20174 201.1
[M-H]- 433.20524 202.1
[M+NH4]+ 452.24634 205.6
[M+K]+ 473.17568 198.0
[M+H-H2O]+ 417.20978 190.9
[M+HCOO]- 479.21072 213.6
[M+CH3COO]- 493.22637 232.0
[M+Na-2H]- 455.18719 201.3
[M]+ 434.21197 199.4
[M]- 434.21307 199.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.