CID 173657

58939-37-0

Structural Information

Molecular Formula
C20H24BrNO4
SMILES
CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3Br)OC)OC)O)OC
InChI
InChI=1S/C20H24BrNO4/c1-22-6-5-12-8-18(24-2)17(23)10-14(12)16(22)7-13-9-19(25-3)20(26-4)11-15(13)21/h8-11,16,23H,5-7H2,1-4H3
InChIKey
YVBUTIYRCMQJHW-UHFFFAOYSA-N
Compound name
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

21
Patents

421.08887 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.09615 192.9
[M+Na]+ 444.07809 203.5
[M-H]- 420.08159 200.3
[M+NH4]+ 439.12269 206.7
[M+K]+ 460.05203 192.1
[M+H-H2O]+ 404.08613 190.2
[M+HCOO]- 466.08707 207.3
[M+CH3COO]- 480.10272 222.8
[M+Na-2H]- 442.06354 194.3
[M]+ 421.08832 215.1
[M]- 421.08942 215.1
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

patents stripe