CID 86576288

[(1s)-5-amino-1-[(2-borono-4-phenyl-butyl)carbamoyl]pentyl]ammonium chloride

Structural Information

Molecular Formula
C16H28BN3O3
SMILES
B(C(CCC1=CC=CC=C1)CNC(=O)[C@H](CCCCN)N)(O)O
InChI
InChI=1S/C16H28BN3O3/c18-11-5-4-8-15(19)16(21)20-12-14(17(22)23)10-9-13-6-2-1-3-7-13/h1-3,6-7,14-15,22-23H,4-5,8-12,18-19H2,(H,20,21)/t14?,15-/m0/s1
InChIKey
BVQUBHXHAJBUAA-LOACHALJSA-N
Compound name
[1-[[(2S)-2,6-diaminohexanoyl]amino]-4-phenylbutan-2-yl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.22238 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.22966 179.7
[M+Na]+ 344.21160 179.2
[M-H]- 320.21510 177.9
[M+NH4]+ 339.25620 190.3
[M+K]+ 360.18554 176.7
[M+H-H2O]+ 304.21964 171.4
[M+HCOO]- 366.22058 197.2
[M+CH3COO]- 380.23623 212.5
[M+Na-2H]- 342.19705 176.8
[M]+ 321.22183 175.2
[M]- 321.22293 175.2
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.