CID 172053968

(3s,7ar,11ar)-3-isopropyl-9-[[4-[4-(trifluoromethoxy)-1-piperidyl]phenyl]methyl]-2,3,6,7,7a,8,10,11-octahydrooxazolo[2,3-j][1,6]naphthyridin-5-one

Structural Information

Molecular Formula
C26H36F3N3O3
SMILES
CC(C)[C@H]1CO[C@@]23N1C(=O)CC[C@@H]2CN(CC3)CC4=CC=C(C=C4)N5CCC(CC5)OC(F)(F)F
InChI
InChI=1S/C26H36F3N3O3/c1-18(2)23-17-34-25-11-14-30(16-20(25)5-8-24(33)32(23)25)15-19-3-6-21(7-4-19)31-12-9-22(10-13-31)35-26(27,28)29/h3-4,6-7,18,20,22-23H,5,8-17H2,1-2H3/t20-,23-,25-/m1/s1
InChIKey
KNHBVGIVGVQFFP-QFZRFWILSA-N
Compound name
(3S,7aR,11aR)-3-propan-2-yl-9-[[4-[4-(trifluoromethoxy)piperidin-1-yl]phenyl]methyl]-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

495.27087 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.27815 224.4
[M+Na]+ 518.26009 225.8
[M-H]- 494.26359 226.1
[M+NH4]+ 513.30469 230.0
[M+K]+ 534.23403 221.0
[M+H-H2O]+ 478.26813 209.7
[M+HCOO]- 540.26907 223.0
[M+CH3COO]- 554.28472 227.1
[M+Na-2H]- 516.24554 217.4
[M]+ 495.27032 213.6
[M]- 495.27142 213.6
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.