CID 86576318

[(1r)-5-amino-1-[(2-borono-3-phenyl-propyl)carbamoyl]pentyl]ammonium chloride

Structural Information

Molecular Formula
C15H26BN3O3
SMILES
B(C(CC1=CC=CC=C1)CNC(=O)[C@@H](CCCCN)N)(O)O
InChI
InChI=1S/C15H26BN3O3/c17-9-5-4-8-14(18)15(20)19-11-13(16(21)22)10-12-6-2-1-3-7-12/h1-3,6-7,13-14,21-22H,4-5,8-11,17-18H2,(H,19,20)/t13?,14-/m1/s1
InChIKey
PPXBHFPEXNWWMP-ARLHGKGLSA-N
Compound name
[1-[[(2R)-2,6-diaminohexanoyl]amino]-3-phenylpropan-2-yl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

307.20673 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.21401 175.3
[M+Na]+ 330.19595 175.3
[M-H]- 306.19945 173.7
[M+NH4]+ 325.24055 186.5
[M+K]+ 346.16989 173.0
[M+H-H2O]+ 290.20399 167.2
[M+HCOO]- 352.20493 193.2
[M+CH3COO]- 366.22058 209.5
[M+Na-2H]- 328.18140 172.9
[M]+ 307.20618 170.5
[M]- 307.20728 170.5
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.