CID 86576355

[(1r)-5-amino-1-[[3-[4-(trifluoromethoxy)phenyl]-2-(trimethyl[?]yl)propyl]carbamoyl]pentyl]ammonium chloride

Structural Information

Molecular Formula
C26H39BF3N3O4
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](CCCCN)N
InChI
InChI=1S/C26H39BF3N3O4/c1-24(2)17-13-21(24)25(3)22(14-17)36-27(37-25)18(15-33-23(34)20(32)6-4-5-11-31)12-16-7-9-19(10-8-16)35-26(28,29)30/h7-10,17-18,20-22H,4-6,11-15,31-32H2,1-3H3,(H,33,34)/t17-,18?,20-,21-,22+,25-/m1/s1
InChIKey
KILYWRWPKDCION-DCZMYWBZSA-N
Compound name
(2R)-2,6-diamino-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]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

525.2986 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.30588 245.1
[M+Na]+ 548.28782 243.1
[M-H]- 524.29132 243.3
[M+NH4]+ 543.33242 249.8
[M+K]+ 564.26176 245.6
[M+H-H2O]+ 508.29586 230.9
[M+HCOO]- 570.29680 245.9
[M+CH3COO]- 584.31245 258.6
[M+Na-2H]- 546.27327 242.7
[M]+ 525.29805 253.2
[M]- 525.29915 253.2
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.