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]+ 446.232576 213.3
[M+Na]+ 468.214518 220.3
[M-H]- 444.218024 220.3
[M+NH4]+ 463.259123 223.8
[M+K]+ 484.188458 215.1
[M+H-H2O]+ 428.222560 200.9
[M+HCOO]- 490.223501 225.8
[M+CH3COO]- 504.239151 220.9
[M+Na-2H]- 466.199966 213.6
[M]+ 445.22475142 217.1
[M]- 445.22584858 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.