CID 86576255

[(1s)-1-benzyl-2-[(2-borono-4-phenyl-butyl)amino]-2-oxo-ethyl]ammonium chloride

Structural Information

Molecular Formula
C19H25BN2O3
SMILES
B(C(CCC1=CC=CC=C1)CNC(=O)[C@H](CC2=CC=CC=C2)N)(O)O
InChI
InChI=1S/C19H25BN2O3/c21-18(13-16-9-5-2-6-10-16)19(23)22-14-17(20(24)25)12-11-15-7-3-1-4-8-15/h1-10,17-18,24-25H,11-14,21H2,(H,22,23)/t17?,18-/m0/s1
InChIKey
RPGJOTSWTIKOHY-ZVAWYAOSSA-N
Compound name
[1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutan-2-yl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.19583 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.20311 182.6
[M+Na]+ 363.18505 182.8
[M-H]- 339.18855 184.5
[M+NH4]+ 358.22965 192.5
[M+K]+ 379.15899 179.1
[M+H-H2O]+ 323.19309 173.8
[M+HCOO]- 385.19403 200.2
[M+CH3COO]- 399.20968 212.4
[M+Na-2H]- 361.17050 181.7
[M]+ 340.19528 178.5
[M]- 340.19638 178.5
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.