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

15
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.