CID 3070973

2,3,10,11-tetramethoxy-6-(4-tolyl)berbine hydrochloride hydrate

Structural Information

Molecular Formula
C28H31NO4
SMILES
CC1=CC=C(C=C1)C2CC3=CC(=C(C=C3C4N2CC5=CC(=C(C=C5C4)OC)OC)OC)OC
InChI
InChI=1S/C28H31NO4/c1-17-6-8-18(9-7-17)23-11-20-13-26(31-3)28(33-5)15-22(20)24-10-19-12-25(30-2)27(32-4)14-21(19)16-29(23)24/h6-9,12-15,23-24H,10-11,16H2,1-5H3
InChIKey
QDWVEUSWQZVDHU-UHFFFAOYSA-N
Compound name
2,3,10,11-tetramethoxy-6-(4-methylphenyl)-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.2253 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.23258 213.3
[M+Na]+ 468.21452 220.3
[M-H]- 444.21802 220.3
[M+NH4]+ 463.25912 223.8
[M+K]+ 484.18846 215.1
[M+H-H2O]+ 428.22256 200.9
[M+HCOO]- 490.22350 225.8
[M+CH3COO]- 504.23915 220.9
[M+Na-2H]- 466.19997 213.6
[M]+ 445.22475 217.1
[M]- 445.22585 217.1
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.