CID 479267

Chembl47582

Structural Information

Molecular Formula
C47H48N2O8
SMILES
C[C@@H]1CC2=C(C(=CC(=C2[C@H](N1)C)O)O)C3=CC(=C(C4=C3C=C(C=C4OC)C)O)C5=C(C6=C(C=C(C=C6OC)C)C(=C5)C7=C(C=C8C[C@H](N=C(C8=C7OC)C)C)O)O
InChI
InChI=1S/C47H48N2O8/c1-20-10-27-29(41-33-15-23(4)49-25(6)40(33)35(51)19-36(41)52)17-31(45(53)43(27)37(12-20)55-7)32-18-30(28-11-21(2)13-38(56-8)44(28)46(32)54)42-34(50)16-26-14-22(3)48-24(5)39(26)47(42)57-9/h10-13,16-19,22-23,25,49-54H,14-15H2,1-9H3/t22-,23-,25-/m1/s1
InChIKey
NYSXYPCUWVSERK-VDKIKQQVSA-N
Compound name
(1R,3R)-5-[4-hydroxy-3-[1-hydroxy-4-[(3R)-6-hydroxy-8-methoxy-1,3-dimethyl-3,4-dihydroisoquinolin-7-yl]-8-methoxy-6-methylnaphthalen-2-yl]-5-methoxy-7-methylnaphthalen-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

768.34106 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.34834 264.1
[M+Na]+ 791.33028 277.2
[M-H]- 767.33378 262.8
[M+NH4]+ 786.37488 268.8
[M+K]+ 807.30422 260.3
[M+H-H2O]+ 751.33832 250.4
[M+HCOO]- 813.33926 270.1
[M+CH3COO]- 827.35491 273.3
[M+Na-2H]- 789.31573 282.3
[M]+ 768.34051 293.4
[M]- 768.34161 293.4
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.