Kuwanon j (C40H38O10)

Structural Information

Molecular Formula

SMILES

CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=CC(=C4O)C(=O)/C=C/C5=C(C=C(C=C5)O)O)O

InChI

InChI=1S/C40H38O10/c1-20(2)4-9-26-32(44)14-12-28(38(26)48)40(50)36-29(25-10-8-24(42)19-35(25)47)16-21(3)17-30(36)37-33(45)15-11-27(39(37)49)31(43)13-6-22-5-7-23(41)18-34(22)46/h4-8,10-15,17-19,29-30,36,41-42,44-49H,9,16H2,1-3H3/b13-6+

InChIKey

KBAPHKOHTBBCTO-AWNIVKPZSA-N

Compound name

(E)-1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one

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]+	679.253776	261.8
[M+Na]+	701.235718	262.3
[M-H]-	677.239224	267.1
[M+NH4]+	696.280323	254.8
[M+K]+	717.209658	259.4
[M+H-H2O]+	661.243760	249.7
[M+HCOO]-	723.244701	264.2
[M+CH3COO]-	737.260351	271.5
[M+Na-2H]-	699.221166	270.2
[M]+	678.24595142	259.3
[M]-	678.24704858	259.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

679.253776

261.8

[M+Na]+

701.235718

262.3

[M-H]-

677.239224

267.1

[M+NH4]+

696.280323

254.8

[M+K]+

717.209658

259.4

[M+H-H2O]+

661.243760

249.7

[M+HCOO]-

723.244701

264.2

[M+CH3COO]-

737.260351

271.5

[M+Na-2H]-

699.221166

270.2

[M]+

678.24595142

259.3

[M]-

678.24704858

259.3

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

Kuwanon j

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe