CID 172054591

(3r,7ar,11ar)-9-benzyl-3-(trifluoromethyl)-2,3,6,7,7a,8,10,11-octahydrooxazolo[2,3-j][1,6]naphthyridin-5-one

Structural Information

Molecular Formula
C18H21F3N2O2
SMILES
C1CC(=O)N2[C@H](CO[C@]23[C@H]1CN(CC3)CC4=CC=CC=C4)C(F)(F)F
InChI
InChI=1S/C18H21F3N2O2/c19-18(20,21)15-12-25-17-8-9-22(10-13-4-2-1-3-5-13)11-14(17)6-7-16(24)23(15)17/h1-5,14-15H,6-12H2/t14-,15-,17-/m1/s1
InChIKey
FXZAYYWYPGHSBB-BFYDXBDKSA-N
Compound name
(3R,7aR,11aR)-9-benzyl-3-(trifluoromethyl)-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.15552 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.16280 183.8
[M+Na]+ 377.14474 189.5
[M-H]- 353.14824 185.4
[M+NH4]+ 372.18934 197.5
[M+K]+ 393.11868 185.1
[M+H-H2O]+ 337.15278 172.0
[M+HCOO]- 399.15372 190.7
[M+CH3COO]- 413.16937 191.4
[M+Na-2H]- 375.13019 184.4
[M]+ 354.15497 175.2
[M]- 354.15607 175.2
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.