CID 9955461

Sb-267268

Structural Information

Molecular Formula
C22H24F3N3O4
SMILES
C1[C@H](C(=O)N(CC2=C1C=CC(=C2)OCCCNC3=CC=CC=N3)CC(F)(F)F)CC(=O)O
InChI
InChI=1S/C22H24F3N3O4/c23-22(24,25)14-28-13-17-11-18(32-9-3-8-27-19-4-1-2-7-26-19)6-5-15(17)10-16(21(28)31)12-20(29)30/h1-2,4-7,11,16H,3,8-10,12-14H2,(H,26,27)(H,29,30)/t16-/m0/s1
InChIKey
PVDGZHKJXXVONO-INIZCTEOSA-N
Compound name
2-[(4S)-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

62
Patents

451.1719 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.17918 196.6
[M+Na]+ 474.16112 202.0
[M+NH4]+ 469.20572 198.0
[M+K]+ 490.13506 198.8
[M-H]- 450.16462 193.3
[M+Na-2H]- 472.14657 198.1
[M]+ 451.17135 195.9
[M]- 451.17245 195.9
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