PubChemLite - Octadehydromichellamine (C46H40N2O8)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C1)OC)C(=C(C=C2C3=C(C=C(C4=C3C=C(N=C4C)C)O)O)C5=C(C6=C(C=C(C=C6OC)C)C(=C5)C7=C(C=C(C8=C7C=C(N=C8C)C)O)O)O)O

InChI

InChI=1S/C46H40N2O8/c1-19-9-25-27(41-31-13-21(3)47-23(5)39(31)33(49)17-35(41)51)15-29(45(53)43(25)37(11-19)55-7)30-16-28(26-10-20(2)12-38(56-8)44(26)46(30)54)42-32-14-22(4)48-24(6)40(32)34(50)18-36(42)52/h9-18,49-54H,1-8H3

InChIKey

UVDYAVKVCLVLPM-UHFFFAOYSA-N

Compound name

5-[3-[4-(6,8-dihydroxy-1,3-dimethylisoquinolin-5-yl)-1-hydroxy-8-methoxy-6-methylnaphthalen-2-yl]-4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl]-1,3-dimethylisoquinoline-6,8-diol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	749.28572	299.6
[M+Na]+	771.26766	272.3
[M-H]-	747.27116	257.7
[M+NH4]+	766.31226	263.0
[M+K]+	787.24160	304.8
[M+H-H2O]+	731.27570	281.7
[M+HCOO]-	793.27664	264.5
[M+CH3COO]-	807.29229	267.7
[M+Na-2H]-	769.25311	274.8
[M]+	748.27789	291.5
[M]-	748.27899	291.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

749.28572

299.6

[M+Na]+

771.26766

272.3

[M-H]-

747.27116

257.7

[M+NH4]+

766.31226

263.0

[M+K]+

787.24160

304.8

[M+H-H2O]+

731.27570

281.7

[M+HCOO]-

793.27664

264.5

[M+CH3COO]-

807.29229

267.7

[M+Na-2H]-

769.25311

274.8

[M]+

748.27789

291.5

[M]-

748.27899

291.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Octadehydromichellamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe