CID 86579242

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

Structural Information

Molecular Formula
C23H34BN3O4
SMILES
B([C@H](C(C)C)NC(=O)[C@H](C(C)CC)NC(=O)[C@@H](CC1=CC=CC2=CC=CC=C21)N)(O)O
InChI
InChI=1S/C23H34BN3O4/c1-5-15(4)20(23(29)27-21(14(2)3)24(30)31)26-22(28)19(25)13-17-11-8-10-16-9-6-7-12-18(16)17/h6-12,14-15,19-21,30-31H,5,13,25H2,1-4H3,(H,26,28)(H,27,29)/t15?,19-,20+,21+/m1/s1
InChIKey
RRSAJLXNPMKBLF-GDSUCZIISA-N
Compound name
[(1R)-1-[[(2S)-2-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

427.26425 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.27153 206.5
[M+Na]+ 450.25347 204.1
[M-H]- 426.25697 205.7
[M+NH4]+ 445.29807 213.7
[M+K]+ 466.22741 203.3
[M+H-H2O]+ 410.26151 198.5
[M+HCOO]- 472.26245 218.4
[M+CH3COO]- 486.27810 237.5
[M+Na-2H]- 448.23892 199.7
[M]+ 427.26370 203.1
[M]- 427.26480 203.1
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.