CID 86576351

[(1s)-1-benzyl-2-[[3-(4-fluorophenyl)-2-(trimethyl[?]yl)propyl]amino]-2-oxo-ethyl]ammonium chloride

Structural Information

Molecular Formula
C28H36BFN2O3
SMILES
B1(O[C@H]2C[C@H]3C[C@@H]([C@]2(O1)C)C3(C)C)C(CC4=CC=C(C=C4)F)CNC(=O)[C@H](CC5=CC=CC=C5)N
InChI
InChI=1S/C28H36BFN2O3/c1-27(2)20-15-24(27)28(3)25(16-20)34-29(35-28)21(13-19-9-11-22(30)12-10-19)17-32-26(33)23(31)14-18-7-5-4-6-8-18/h4-12,20-21,23-25H,13-17,31H2,1-3H3,(H,32,33)/t20-,21?,23+,24-,25+,28-/m1/s1
InChIKey
HIDZDFRPWQEBQT-ALRBHBQSSA-N
Compound name
(2S)-2-amino-N-[3-(4-fluorophenyl)-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-3-phenylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

478.2803 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.28758 227.9
[M+Na]+ 501.26952 227.4
[M-H]- 477.27302 232.7
[M+NH4]+ 496.31412 234.7
[M+K]+ 517.24346 228.5
[M+H-H2O]+ 461.27756 213.1
[M+HCOO]- 523.27850 232.9
[M+CH3COO]- 537.29415 231.8
[M+Na-2H]- 499.25497 226.3
[M]+ 478.27975 237.1
[M]- 478.28085 237.1
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.