CID 5493489

37692-82-3

Structural Information

Molecular Formula
C20H27NO
SMILES
COC1=CC2=C(C[C@@H]3[C@H]4[C@@]2(CCCC4)CCN3CC=C)C=C1
InChI
InChI=1S/C20H27NO/c1-3-11-21-12-10-20-9-5-4-6-17(20)19(21)13-15-7-8-16(22-2)14-18(15)20/h3,7-8,14,17,19H,1,4-6,9-13H2,2H3/t17-,19+,20+/m0/s1
InChIKey
VZKPVLVJFYZKIB-DFQSSKMNSA-N
Compound name
(1R,9R,10R)-4-methoxy-17-prop-2-enyl-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

0
References

14
Patents

297.20926 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.21654 173.7
[M+Na]+ 320.19848 178.0
[M-H]- 296.20198 176.7
[M+NH4]+ 315.24308 191.9
[M+K]+ 336.17242 172.2
[M+H-H2O]+ 280.20652 163.8
[M+HCOO]- 342.20746 184.7
[M+CH3COO]- 356.22311 182.3
[M+Na-2H]- 318.18393 177.1
[M]+ 297.20871 168.2
[M]- 297.20981 168.2
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