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 203.8
[M+Na]+ 444.17815 210.4
[M-H]- 420.18165 210.4
[M+NH4]+ 439.22275 212.0
[M+K]+ 460.15209 205.4
[M+H-H2O]+ 404.18619 192.7
[M+HCOO]- 466.18713 218.5
[M+CH3COO]- 480.20278 226.3
[M+Na-2H]- 442.16360 203.7
[M]+ 421.18838 206.2
[M]- 421.18948 206.2
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.