CID 3058537

(+-)-3-allyl-1,2,3,4-tetrahydro-7,11-dimethoxy-6-oxo-2,8a-methano-6h-dibenz(c,e)azocine hcl

Structural Information

Molecular Formula
C21H23NO3
SMILES
COC1=CC2=C(C=C1)C34CC(C2)N(CC3=CC(=O)C(=C4)OC)CC=C
InChI
InChI=1S/C21H23NO3/c1-4-7-22-13-15-10-19(23)20(25-3)12-21(15)11-16(22)8-14-9-17(24-2)5-6-18(14)21/h4-6,9-10,12,16H,1,7-8,11,13H2,2-3H3
InChIKey
OKIKJYQZVXJIDU-UHFFFAOYSA-N
Compound name
5,15-dimethoxy-10-prop-2-enyl-10-azatetracyclo[7.7.1.01,12.02,7]heptadeca-2(7),3,5,12,15-pentaen-14-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.1678 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.17508 181.1
[M+Na]+ 360.15702 188.7
[M-H]- 336.16052 184.3
[M+NH4]+ 355.20162 198.5
[M+K]+ 376.13096 183.3
[M+H-H2O]+ 320.16506 171.5
[M+HCOO]- 382.16600 194.2
[M+CH3COO]- 396.18165 190.6
[M+Na-2H]- 358.14247 185.8
[M]+ 337.16725 182.6
[M]- 337.16835 182.6
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.