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]+ 340.190716 179.6
[M+Na]+ 362.172658 186.2
[M-H]- 338.176164 185.3
[M+NH4]+ 357.217263 194.5
[M+K]+ 378.146598 185.7
[M+H-H2O]+ 322.180700 172.6
[M+HCOO]- 384.181641 194.0
[M+CH3COO]- 398.197291 189.3
[M+Na-2H]- 360.158106 183.8
[M]+ 339.18289142 179.0
[M]- 339.18398858 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.