CID 86576382

[(1s)-1-benzyl-2-[[2-borono-3-[4-(trifluoromethoxy)phenyl]propyl]amino]-2-oxo-ethyl]ammonium chloride

Structural Information

Molecular Formula
C19H22BF3N2O4
SMILES
B(C(CC1=CC=C(C=C1)OC(F)(F)F)CNC(=O)[C@H](CC2=CC=CC=C2)N)(O)O
InChI
InChI=1S/C19H22BF3N2O4/c21-19(22,23)29-16-8-6-14(7-9-16)10-15(20(27)28)12-25-18(26)17(24)11-13-4-2-1-3-5-13/h1-9,15,17,27-28H,10-12,24H2,(H,25,26)/t15?,17-/m0/s1
InChIKey
LMPBDUPCHMUWSJ-LWKPJOBUSA-N
Compound name
[1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

410.16248 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.16976 192.2
[M+Na]+ 433.15170 193.9
[M-H]- 409.15520 190.7
[M+NH4]+ 428.19630 199.5
[M+K]+ 449.12564 190.4
[M+H-H2O]+ 393.15974 181.2
[M+HCOO]- 455.16068 205.3
[M+CH3COO]- 469.17633 223.6
[M+Na-2H]- 431.13715 190.2
[M]+ 410.16193 186.1
[M]- 410.16303 186.1
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.