CID 54415

79677-06-8

Structural Information

Molecular Formula
C25H27NO5
SMILES
COC1=CC(=CC(=C1OC)OC)C2C3=C(C=C(C=C3)O)C(CN2CC4=CC=CC=C4)O
InChI
InChI=1S/C25H27NO5/c1-29-22-11-17(12-23(30-2)25(22)31-3)24-19-10-9-18(27)13-20(19)21(28)15-26(24)14-16-7-5-4-6-8-16/h4-13,21,24,27-28H,14-15H2,1-3H3
InChIKey
SMHHHCKXPZAQOM-UHFFFAOYSA-N
Compound name
2-benzyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-4,6-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.18893 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.19621 204.8
[M+Na]+ 444.17815 220.4
[M+NH4]+ 439.22275 211.5
[M+K]+ 460.15209 212.2
[M-H]- 420.18165 210.5
[M+Na-2H]- 442.16360 211.7
[M]+ 421.18838 208.8
[M]- 421.18948 208.8
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.