CID 86577621

[(1r)-2-[[(1s)-1-[[(1r)-1-boronohexyl]carbamoyl]-3-methyl-butyl]amino]-1-(2-naphthylmethyl)-2-oxo-ethyl]ammonium chloride

Structural Information

Molecular Formula
C25H38BN3O4
SMILES
B([C@H](CCCCC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)N)(O)O
InChI
InChI=1S/C25H38BN3O4/c1-4-5-6-11-23(26(32)33)29-25(31)22(14-17(2)3)28-24(30)21(27)16-18-12-13-19-9-7-8-10-20(19)15-18/h7-10,12-13,15,17,21-23,32-33H,4-6,11,14,16,27H2,1-3H3,(H,28,30)(H,29,31)/t21-,22+,23+/m1/s1
InChIKey
PLFNVKOXPFPMCX-VJBWXMMDSA-N
Compound name
[(1R)-1-[[(2S)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]hexyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

455.29553 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.30281 215.2
[M+Na]+ 478.28475 212.2
[M-H]- 454.28825 213.8
[M+NH4]+ 473.32935 221.3
[M+K]+ 494.25869 210.2
[M+H-H2O]+ 438.29279 206.5
[M+HCOO]- 500.29373 227.4
[M+CH3COO]- 514.30938 242.2
[M+Na-2H]- 476.27020 208.5
[M]+ 455.29498 213.0
[M]- 455.29608 213.0
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.