CID 43029

6'-bromodihydropapaverine

Structural Information

Molecular Formula
C20H22BrNO4
SMILES
COC1=C(C=C2C(=C1)CCN=C2CC3=CC(=C(C=C3Br)OC)OC)OC
InChI
InChI=1S/C20H22BrNO4/c1-23-17-8-12-5-6-22-16(14(12)10-19(17)25-3)7-13-9-18(24-2)20(26-4)11-15(13)21/h8-11H,5-7H2,1-4H3
InChIKey
VTMKNFUOXXPXJN-UHFFFAOYSA-N
Compound name
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

419.0732 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.08048 191.2
[M+Na]+ 442.06242 202.3
[M-H]- 418.06592 199.9
[M+NH4]+ 437.10702 205.5
[M+K]+ 458.03636 191.6
[M+H-H2O]+ 402.07046 188.1
[M+HCOO]- 464.07140 208.4
[M+CH3COO]- 478.08705 223.4
[M+Na-2H]- 440.04787 194.5
[M]+ 419.07265 215.9
[M]- 419.07375 215.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.