CID 59336911

Bms-816336

Structural Information

Molecular Formula
C21H27NO3
SMILES
C1C2CC3CC(C2O)CC1C3(CC(=O)N4CC(C4)O)C5=CC=CC=C5
InChI
InChI=1S/C21H27NO3/c23-18-11-22(12-18)19(24)10-21(15-4-2-1-3-5-15)16-6-13-7-17(21)9-14(8-16)20(13)25/h1-5,13-14,16-18,20,23,25H,6-12H2
InChIKey
OAAZMUGLOXGVNH-UHFFFAOYSA-N
Compound name
1-(3-hydroxyazetidin-1-yl)-2-(6-hydroxy-2-phenyl-2-adamantyl)ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

7
Patents

341.1991 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.20638 181.2
[M+Na]+ 364.18832 186.7
[M+NH4]+ 359.23292 188.3
[M+K]+ 380.16226 179.3
[M-H]- 340.19182 178.3
[M+Na-2H]- 362.17377 176.4
[M]+ 341.19855 180.0
[M]- 341.19965 180.0
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