CID 168277669

Chembl5173984

Structural Information

Molecular Formula
C21H30N2O2
SMILES
CC(C)(C)[C@H]1CO[C@@]23N1C(=O)CC[C@@H]2CN(CC3)CC4=CC=CC=C4
InChI
InChI=1S/C21H30N2O2/c1-20(2,3)18-15-25-21-11-12-22(13-16-7-5-4-6-8-16)14-17(21)9-10-19(24)23(18)21/h4-8,17-18H,9-15H2,1-3H3/t17-,18-,21-/m1/s1
InChIKey
SMSOYHZJDFMEPY-DBXWQHBBSA-N
Compound name
(3S,7aR,11aR)-9-benzyl-3-tert-butyl-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

342.23074 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.23802 186.8
[M+Na]+ 365.21996 191.0
[M-H]- 341.22346 192.0
[M+NH4]+ 360.26456 201.2
[M+K]+ 381.19390 187.4
[M+H-H2O]+ 325.22800 177.4
[M+HCOO]- 387.22894 195.9
[M+CH3COO]- 401.24459 195.0
[M+Na-2H]- 363.20541 187.7
[M]+ 342.23019 182.3
[M]- 342.23129 182.3
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