CID 16739331

(2r)-4-(2-benzoyl-1,2-diazepan-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-amine

Structural Information

Molecular Formula
C22H24F3N3O2
SMILES
C1CCN(N(CC1)C(=O)C2=CC=CC=C2)C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)N
InChI
InChI=1S/C22H24F3N3O2/c23-18-14-20(25)19(24)12-16(18)11-17(26)13-21(29)27-9-5-2-6-10-28(27)22(30)15-7-3-1-4-8-15/h1,3-4,7-8,12,14,17H,2,5-6,9-11,13,26H2/t17-/m1/s1
InChIKey
XXRHRPGYYNOBHO-QGZVFWFLSA-N
Compound name
(3R)-3-amino-1-(2-benzoyldiazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

419.18207 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.18935 193.3
[M+Na]+ 442.17129 196.5
[M-H]- 418.17479 196.4
[M+NH4]+ 437.21589 199.3
[M+K]+ 458.14523 196.2
[M+H-H2O]+ 402.17933 180.4
[M+HCOO]- 464.18027 204.5
[M+CH3COO]- 478.19592 228.0
[M+Na-2H]- 440.15674 188.8
[M]+ 419.18152 183.2
[M]- 419.18262 183.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe