PubChemLite - Brosimone h (C31H36O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC1=C(C=C(C2=C1OC(=C(C2=O)CC=C(C)C)C3=C(C=C(C=C3)O)O)O)OC)/C)C

InChI

InChI=1S/C31H36O6/c1-18(2)8-7-9-20(5)11-14-23-27(36-6)17-26(34)28-29(35)24(13-10-19(3)4)30(37-31(23)28)22-15-12-21(32)16-25(22)33/h8,10-12,15-17,32-34H,7,9,13-14H2,1-6H3/b20-11+

InChIKey

HLKOYMOJPUHOBW-RGVLZGJSSA-N

Compound name

2-(2,4-dihydroxyphenyl)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-7-methoxy-3-(3-methylbut-2-enyl)chromen-4-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]+	505.25848	227.6
[M+Na]+	527.24042	233.3
[M-H]-	503.24392	231.7
[M+NH4]+	522.28502	232.5
[M+K]+	543.21436	228.3
[M+H-H2O]+	487.24846	218.6
[M+HCOO]-	549.24940	238.8
[M+CH3COO]-	563.26505	244.6
[M+Na-2H]-	525.22587	220.5
[M]+	504.25065	233.2
[M]-	504.25175	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.25848

227.6

[M+Na]+

527.24042

233.3

[M-H]-

503.24392

231.7

[M+NH4]+

522.28502

232.5

[M+K]+

543.21436

228.3

[M+H-H2O]+

487.24846

218.6

[M+HCOO]-

549.24940

238.8

[M+CH3COO]-

563.26505

244.6

[M+Na-2H]-

525.22587

220.5

[M]+

504.25065

233.2

[M]-

504.25175

233.2

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

Brosimone h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe