CID 172054363

Schembl31731840

Structural Information

Molecular Formula
C18H28N4O2
SMILES
CC(C)[C@H]1CO[C@@]23N1C(=O)CC[C@@H]2CN(CC3)CC4=NC=CN4C
InChI
InChI=1S/C18H28N4O2/c1-13(2)15-12-24-18-6-8-21(11-16-19-7-9-20(16)3)10-14(18)4-5-17(23)22(15)18/h7,9,13-15H,4-6,8,10-12H2,1-3H3/t14-,15-,18-/m1/s1
InChIKey
XBLIAVJRXUXEOD-IIDMSEBBSA-N
Compound name
(3S,7aR,11aR)-9-[(1-methylimidazol-2-yl)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

332.22122 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.22850 182.9
[M+Na]+ 355.21044 188.3
[M-H]- 331.21394 186.3
[M+NH4]+ 350.25504 196.8
[M+K]+ 371.18438 185.4
[M+H-H2O]+ 315.21848 173.1
[M+HCOO]- 377.21942 191.8
[M+CH3COO]- 391.23507 191.1
[M+Na-2H]- 353.19589 179.1
[M]+ 332.22067 179.8
[M]- 332.22177 179.8
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.