PubChemLite - Bismurrayafoline e (C48H56N2O4)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(NC3=C2C=CC(=C3C/C=C(/CCC=C(C)C)\C)OC)C(=C1O)C4=C(C(=CC5=C4NC6=C5C=CC(=C6C/C=C(/CCC=C(C)C)\C)OC)C)O

InChI

InChI=1S/C48H56N2O4/c1-27(2)13-11-15-29(5)17-19-35-39(53-9)23-21-33-37-25-31(7)47(51)41(45(37)49-43(33)35)42-46-38(26-32(8)48(42)52)34-22-24-40(54-10)36(44(34)50-46)20-18-30(6)16-12-14-28(3)4/h13-14,17-18,21-26,49-52H,11-12,15-16,19-20H2,1-10H3/b29-17+,30-18+

InChIKey

OUSUKIXJVMBEMB-YAGSLNJISA-N

Compound name

8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-[8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-7-methoxy-3-methyl-9H-carbazol-1-yl]-7-methoxy-3-methyl-9H-carbazol-2-ol

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]+	725.43128	294.6
[M+Na]+	747.41322	298.6
[M-H]-	723.41672	297.6
[M+NH4]+	742.45782	294.8
[M+K]+	763.38716	288.6
[M+H-H2O]+	707.42126	285.2
[M+HCOO]-	769.42220	298.6
[M+CH3COO]-	783.43785	286.9
[M+Na-2H]-	745.39867	279.5
[M]+	724.42345	302.9
[M]-	724.42455	302.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

725.43128

294.6

[M+Na]+

747.41322

298.6

[M-H]-

723.41672

297.6

[M+NH4]+

742.45782

294.8

[M+K]+

763.38716

288.6

[M+H-H2O]+

707.42126

285.2

[M+HCOO]-

769.42220

298.6

[M+CH3COO]-

783.43785

286.9

[M+Na-2H]-

745.39867

279.5

[M]+

724.42345

302.9

[M]-

724.42455

302.9

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

Bismurrayafoline e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe