CID 86577779

[(1r)-1-[[(2r)-2-[[(2s)-2-amino-3-methyl-pentanoyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-2-phenyl-ethyl]boronic acid

Structural Information

Molecular Formula
C23H31BFN3O4
SMILES
B([C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC2=CC(=CC=C2)F)NC(=O)[C@H](C(C)CC)N)(O)O
InChI
InChI=1S/C23H31BFN3O4/c1-3-15(2)21(26)23(30)27-19(13-17-10-7-11-18(25)12-17)22(29)28-20(24(31)32)14-16-8-5-4-6-9-16/h4-12,15,19-21,31-32H,3,13-14,26H2,1-2H3,(H,27,30)(H,28,29)/t15?,19-,20+,21+/m1/s1
InChIKey
BEGKXNWYSMCIOR-GDSUCZIISA-N
Compound name
[(1R)-1-[[(2R)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-2-phenylethyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

443.23917 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.24645 208.1
[M+Na]+ 466.22839 206.0
[M-H]- 442.23189 208.5
[M+NH4]+ 461.27299 213.4
[M+K]+ 482.20233 204.0
[M+H-H2O]+ 426.23643 197.9
[M+HCOO]- 488.23737 221.8
[M+CH3COO]- 502.25302 237.3
[M+Na-2H]- 464.21384 201.2
[M]+ 443.23862 203.0
[M]- 443.23972 203.0
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.