CID 468217

Michellamine d

Structural Information

Molecular Formula
C47H50N2O8
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=C8C[C@H](N[C@@H](C8=C(C=C7O)OC)C)C)O
InChI
InChI=1S/C47H50N2O8/c1-20-10-26-28(42-32-14-22(3)48-24(5)40(32)34(50)18-35(42)51)16-30(46(53)44(26)37(12-20)55-7)31-17-29(27-11-21(2)13-38(56-8)45(27)47(31)54)43-33-15-23(4)49-25(6)41(33)39(57-9)19-36(43)52/h10-13,16-19,22-25,48-54H,14-15H2,1-9H3/t22-,23-,24-,25-/m1/s1
InChIKey
ZWXPIGTZTDZJFU-ZGFBMJKBSA-N
Compound name
(1R,3R)-5-[4-hydroxy-3-[1-hydroxy-4-[(1R,3R)-6-hydroxy-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-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

770.3567 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.36398 263.9
[M+Na]+ 793.34592 276.5
[M-H]- 769.34942 261.9
[M+NH4]+ 788.39052 268.3
[M+K]+ 809.31986 260.6
[M+H-H2O]+ 753.35396 250.2
[M+HCOO]- 815.35490 269.6
[M+CH3COO]- 829.37055 272.8
[M+Na-2H]- 791.33137 282.3
[M]+ 770.35615 291.9
[M]- 770.35725 291.9
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.