CID 86576292

[(1s)-5-amino-1-[(2-borono-2-phenyl-ethyl)carbamoyl]pentyl]ammonium chloride

Structural Information

Molecular Formula
C14H24BN3O3
SMILES
B(C(CNC(=O)[C@H](CCCCN)N)C1=CC=CC=C1)(O)O
InChI
InChI=1S/C14H24BN3O3/c16-9-5-4-8-13(17)14(19)18-10-12(15(20)21)11-6-2-1-3-7-11/h1-3,6-7,12-13,20-21H,4-5,8-10,16-17H2,(H,18,19)/t12?,13-/m0/s1
InChIKey
YSRHFTOCCNUQKG-ABLWVSNPSA-N
Compound name
[2-[[(2S)-2,6-diaminohexanoyl]amino]-1-phenylethyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

293.19107 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.19835 171.0
[M+Na]+ 316.18029 171.4
[M-H]- 292.18379 169.6
[M+NH4]+ 311.22489 182.8
[M+K]+ 332.15423 169.2
[M+H-H2O]+ 276.18833 163.1
[M+HCOO]- 338.18927 189.2
[M+CH3COO]- 352.20492 206.5
[M+Na-2H]- 314.16574 169.0
[M]+ 293.19052 165.8
[M]- 293.19162 165.8
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.