CID 5486069

63732-36-5

Structural Information

Molecular Formula
C20H27NO
SMILES
CN1CC[C@]23CCCC[C@H]2[C@H]1CC4=C3C=C(C=C4)OCC=C
InChI
InChI=1S/C20H27NO/c1-3-12-22-16-8-7-15-13-19-17-6-4-5-9-20(17,18(15)14-16)10-11-21(19)2/h3,7-8,14,17,19H,1,4-6,9-13H2,2H3/t17-,19+,20+/m0/s1
InChIKey
IYHHLLSUHOSSMN-DFQSSKMNSA-N
Compound name
(1R,9R,10R)-17-methyl-4-prop-2-enoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

297.20926 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.21654 175.6
[M+Na]+ 320.19848 188.5
[M+NH4]+ 315.24308 187.3
[M+K]+ 336.17242 176.8
[M-H]- 296.20198 179.8
[M+Na-2H]- 318.18393 180.4
[M]+ 297.20871 178.9
[M]- 297.20981 178.9
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