CID 10450114

(3r)-4-[(3r)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one

Structural Information

Molecular Formula
C16H20F3N3O2
SMILES
C[C@@H]1C(=O)NCCCN1C(=O)C[C@@H](CC2=CC(=C(C=C2F)F)F)N
InChI
InChI=1S/C16H20F3N3O2/c1-9-16(24)21-3-2-4-22(9)15(23)7-11(20)5-10-6-13(18)14(19)8-12(10)17/h6,8-9,11H,2-5,7,20H2,1H3,(H,21,24)/t9-,11-/m1/s1
InChIKey
SWKGZJAAGSVROJ-MWLCHTKSSA-N
Compound name
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

96
Patents

343.15076 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.15804 171.3
[M+Na]+ 366.13998 176.2
[M-H]- 342.14348 171.0
[M+NH4]+ 361.18458 180.4
[M+K]+ 382.11392 176.6
[M+H-H2O]+ 326.14802 160.1
[M+HCOO]- 388.14896 182.6
[M+CH3COO]- 402.16461 213.9
[M+Na-2H]- 364.12543 167.4
[M]+ 343.15021 160.8
[M]- 343.15131 160.8
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