CID 86576347

[(1s)-5-amino-1-[[3-(4-fluorophenyl)-2-(trimethyl[?]yl)propyl]carbamoyl]pentyl]ammonium chloride

Structural Information

Molecular Formula
C25H39BFN3O3
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](CCCCN)N
InChI
InChI=1S/C25H39BFN3O3/c1-24(2)17-13-21(24)25(3)22(14-17)32-26(33-25)18(12-16-7-9-19(27)10-8-16)15-30-23(31)20(29)6-4-5-11-28/h7-10,17-18,20-22H,4-6,11-15,28-29H2,1-3H3,(H,30,31)/t17-,18?,20+,21-,22+,25-/m1/s1
InChIKey
NTIRWNOSPTZQKZ-GCLBBMKBSA-N
Compound name
(2S)-2,6-diamino-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]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

459.30685 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.31413 229.8
[M+Na]+ 482.29607 228.1
[M-H]- 458.29957 230.8
[M+NH4]+ 477.34067 237.2
[M+K]+ 498.27001 229.9
[M+H-H2O]+ 442.30411 216.5
[M+HCOO]- 504.30505 234.4
[M+CH3COO]- 518.32070 249.0
[M+Na-2H]- 480.28152 227.3
[M]+ 459.30630 238.8
[M]- 459.30740 238.8
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.