CID 172053908

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

Structural Information

Molecular Formula
C26H32N2O3
SMILES
CC(C)[C@H]1CO[C@@]23N1C(=O)CC[C@@H]2CN(CC3)CC4=CC(=CC=C4)OC5=CC=CC=C5
InChI
InChI=1S/C26H32N2O3/c1-19(2)24-18-30-26-13-14-27(17-21(26)11-12-25(29)28(24)26)16-20-7-6-10-23(15-20)31-22-8-4-3-5-9-22/h3-10,15,19,21,24H,11-14,16-18H2,1-2H3/t21-,24-,26-/m1/s1
InChIKey
FJJNXKZIJWOMIL-YMVVMYQSSA-N
Compound name
(3S,7aR,11aR)-9-[(3-phenoxyphenyl)methyl]-3-propan-2-yl-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

420.2413 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.24858 205.1
[M+Na]+ 443.23052 208.0
[M-H]- 419.23402 213.0
[M+NH4]+ 438.27512 215.2
[M+K]+ 459.20446 203.7
[M+H-H2O]+ 403.23856 193.0
[M+HCOO]- 465.23950 214.3
[M+CH3COO]- 479.25515 211.7
[M+Na-2H]- 441.21597 202.5
[M]+ 420.24075 201.1
[M]- 420.24185 201.1
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.