CID 384193

Nsc673599

Structural Information

Molecular Formula
C21H25NO3
SMILES
COC1=CC2=C(C=C1)C3CC4=CC(=C(C=C4CN3CCC2)OC)OC
InChI
InChI=1S/C21H25NO3/c1-23-17-6-7-18-14(9-17)5-4-8-22-13-16-12-21(25-3)20(24-2)11-15(16)10-19(18)22/h6-7,9,11-12,19H,4-5,8,10,13H2,1-3H3
InChIKey
INSURNUHNKZZSV-UHFFFAOYSA-N
Compound name
3,11,12-trimethoxy-5,6,7,9,14,14a-hexahydroisoquinolino[3,2-a][2]benzazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.18344 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.19072 179.6
[M+Na]+ 362.17266 186.2
[M-H]- 338.17616 185.3
[M+NH4]+ 357.21726 194.5
[M+K]+ 378.14660 185.7
[M+H-H2O]+ 322.18070 172.6
[M+HCOO]- 384.18164 194.0
[M+CH3COO]- 398.19729 189.3
[M+Na-2H]- 360.15811 183.8
[M]+ 339.18289 179.0
[M]- 339.18399 179.0
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.