CID 168293855

Chembl5202888

Structural Information

Molecular Formula
C20H26N2O2
SMILES
C1CC(=O)N2[C@H](CO[C@]23[C@H]1CN(CC3)CC4=CC=CC=C4)C5CC5
InChI
InChI=1S/C20H26N2O2/c23-19-9-8-17-13-21(12-15-4-2-1-3-5-15)11-10-20(17)22(19)18(14-24-20)16-6-7-16/h1-5,16-18H,6-14H2/t17-,18-,20-/m1/s1
InChIKey
QDMWTGMGXCPVAE-QWFCFKBJSA-N
Compound name
(3S,7aR,11aR)-9-benzyl-3-cyclopropyl-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

1
References

1
Patents

326.19943 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.20671 182.4
[M+Na]+ 349.18865 188.4
[M-H]- 325.19215 190.8
[M+NH4]+ 344.23325 192.2
[M+K]+ 365.16259 184.6
[M+H-H2O]+ 309.19669 172.5
[M+HCOO]- 371.19763 193.4
[M+CH3COO]- 385.21328 190.7
[M+Na-2H]- 347.17410 182.4
[M]+ 326.19888 179.3
[M]- 326.19998 179.3
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