CID 68363

Octaverine

Structural Information

Molecular Formula
C23H27NO5
SMILES
CCOC1=CC(=CC(=C1OCC)OCC)C2=NC=CC3=CC(=C(C=C32)OC)OC
InChI
InChI=1S/C23H27NO5/c1-6-27-20-12-16(13-21(28-7-2)23(20)29-8-3)22-17-14-19(26-5)18(25-4)11-15(17)9-10-24-22/h9-14H,6-8H2,1-5H3
InChIKey
NGIFHAUKQGDVSR-UHFFFAOYSA-N
Compound name
6,7-dimethoxy-1-(3,4,5-triethoxyphenyl)isoquinoline
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

15
References

692
Patents

397.18893 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.19621 197.6
[M+Na]+ 420.17815 206.1
[M-H]- 396.18165 204.1
[M+NH4]+ 415.22275 208.8
[M+K]+ 436.15209 202.9
[M+H-H2O]+ 380.18619 187.0
[M+HCOO]- 442.18713 217.8
[M+CH3COO]- 456.20278 226.5
[M+Na-2H]- 418.16360 199.6
[M]+ 397.18838 208.1
[M]- 397.18948 208.1
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.