CID 57325208

80867-05-6

Structural Information

Molecular Formula
C24H25NO3
SMILES
COC1=C(C=C2C(=C1)CC(=CC3=CC4=C5C(=C3)CCCN5CCC4)C2=O)OC
InChI
InChI=1S/C24H25NO3/c1-27-21-13-18-12-19(24(26)20(18)14-22(21)28-2)11-15-9-16-5-3-7-25-8-4-6-17(10-15)23(16)25/h9-11,13-14H,3-8,12H2,1-2H3
InChIKey
GSOCDMAUTVCVSM-UHFFFAOYSA-N
Compound name
2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-5,6-dimethoxy-3H-inden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

375.18344 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.190716 191.5
[M+Na]+ 398.172658 197.7
[M-H]- 374.176164 197.7
[M+NH4]+ 393.217263 206.9
[M+K]+ 414.146598 191.2
[M+H-H2O]+ 358.180700 181.9
[M+HCOO]- 420.181641 204.3
[M+CH3COO]- 434.197291 200.2
[M+Na-2H]- 396.158106 191.0
[M]+ 375.18289142 190.7
[M]- 375.18398858 190.7
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

patents stripe