CID 10350236

Michellamine e

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

770.3567 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.36398 264.7
[M+Na]+ 793.34592 277.6
[M-H]- 769.34942 263.0
[M+NH4]+ 788.39052 269.3
[M+K]+ 809.31986 261.3
[M+H-H2O]+ 753.35396 251.4
[M+HCOO]- 815.35490 270.6
[M+CH3COO]- 829.37055 273.7
[M+Na-2H]- 791.33137 283.6
[M]+ 770.35615 293.1
[M]- 770.35725 293.1
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

No patent data available for this compound.