CID 392428

Michellamine f

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=C8C[C@H](N=C(C8=C(C=C7O)OC)C)C)O
InChI
InChI=1S/C47H48N2O8/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/h10-13,16-19,22-24,48,50-54H,14-15H2,1-9H3/t22-,23-,24-/m1/s1
InChIKey
VSDWMCJBOALEDE-WXFUMESZSA-N
Compound name
(1R,3R)-5-[4-hydroxy-3-[1-hydroxy-4-[(3R)-6-hydroxy-8-methoxy-1,3-dimethyl-3,4-dihydroisoquinolin-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

351
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

patents stripe