CID 86577475

[(1r)-2-[[(1s)-1-[[(r)-borono(phenyl)methyl]carbamoyl]-2-methyl-butyl]amino]-1-[(3-fluorophenyl)methyl]-2-oxo-ethyl]ammonium chloride

Structural Information

Molecular Formula
C22H29BFN3O4
SMILES
B([C@H](C1=CC=CC=C1)NC(=O)[C@H](C(C)CC)NC(=O)[C@@H](CC2=CC(=CC=C2)F)N)(O)O
InChI
InChI=1S/C22H29BFN3O4/c1-3-14(2)19(22(29)27-20(23(30)31)16-9-5-4-6-10-16)26-21(28)18(25)13-15-8-7-11-17(24)12-15/h4-12,14,18-20,30-31H,3,13,25H2,1-2H3,(H,26,28)(H,27,29)/t14?,18-,19+,20+/m1/s1
InChIKey
DYHUVAIPUTTZMD-JMQQPUMXSA-N
Compound name
[(R)-[[(2S)-2-[[(2R)-2-amino-3-(3-fluorophenyl)propanoyl]amino]-3-methylpentanoyl]amino]-phenylmethyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

429.2235 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.23078 203.8
[M+Na]+ 452.21272 202.1
[M-H]- 428.21622 204.4
[M+NH4]+ 447.25732 209.6
[M+K]+ 468.18666 200.2
[M+H-H2O]+ 412.22076 193.8
[M+HCOO]- 474.22170 217.8
[M+CH3COO]- 488.23735 234.4
[M+Na-2H]- 450.19817 197.3
[M]+ 429.22295 198.3
[M]- 429.22405 198.3
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.