CID 86576378

[(1s)-1-methyl-2-oxo-2-[[3-[4-(trifluoromethoxy)phenyl]-2-(trimethyl[?]yl)propyl]amino]ethyl]ammonium chloride

Structural Information

Molecular Formula
C23H32BF3N2O4
SMILES
B1(O[C@H]2C[C@H]3C[C@@H]([C@]2(O1)C)C3(C)C)C(CC4=CC=C(C=C4)OC(F)(F)F)CNC(=O)[C@H](C)N
InChI
InChI=1S/C23H32BF3N2O4/c1-13(28)20(30)29-12-16(9-14-5-7-17(8-6-14)31-23(25,26)27)24-32-19-11-15-10-18(21(15,2)3)22(19,4)33-24/h5-8,13,15-16,18-19H,9-12,28H2,1-4H3,(H,29,30)/t13-,15+,16?,18+,19-,22+/m0/s1
InChIKey
OUOOYIIMXQRDHH-GLBSKGFVSA-N
Compound name
(2S)-2-amino-N-[3-[4-(trifluoromethoxy)phenyl]-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

468.24072 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.24800 226.7
[M+Na]+ 491.22994 227.2
[M-H]- 467.23344 226.4
[M+NH4]+ 486.27454 234.4
[M+K]+ 507.20388 229.8
[M+H-H2O]+ 451.23798 213.6
[M+HCOO]- 513.23892 228.4
[M+CH3COO]- 527.25457 245.8
[M+Na-2H]- 489.21539 226.2
[M]+ 468.24017 235.5
[M]- 468.24127 235.5
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.