CID 468059

Jozimine c

Structural Information

Molecular Formula
C46H48N2O6
SMILES
C[C@@H]1CC2=C(C=CC(=C2[C@H](N1)C)O)C3=C4C=CC(=C(C4=C(C=C3C)OC)O)C5=C(C6=C(C=C(C(=C6C=C5)C7=C8C[C@H](N[C@@H](C8=C(C=C7)O)C)C)C)OC)O
InChI
InChI=1S/C46H48N2O6/c1-21-17-37(53-7)43-31(39(21)27-13-15-35(49)41-25(5)47-23(3)19-33(27)41)11-9-29(45(43)51)30-10-12-32-40(22(2)18-38(54-8)44(32)46(30)52)28-14-16-36(50)42-26(6)48-24(4)20-34(28)42/h9-18,23-26,47-52H,19-20H2,1-8H3/t23-,24-,25-,26-/m1/s1
InChIKey
JAFVZDVYFKJAAI-VEYUFSJPSA-N
Compound name
(1R,3R)-5-[5-hydroxy-6-[1-hydroxy-5-[(1R,3R)-8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-8-methoxy-6-methylnaphthalen-2-yl]-4-methoxy-2-methylnaphthalen-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

724.35126 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.35854 290.9
[M+Na]+ 747.34048 295.3
[M-H]- 723.34398 296.2
[M+NH4]+ 742.38508 285.2
[M+K]+ 763.31442 289.0
[M+H-H2O]+ 707.34852 274.1
[M+HCOO]- 769.34946 287.0
[M+CH3COO]- 783.36511 289.4
[M+Na-2H]- 745.32593 280.9
[M]+ 724.35071 290.2
[M]- 724.35181 290.2
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.