PubChemLite - Broussoflavan a (C25H30O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C2=C(C=C1[C@@H]3CCC4=C(O3)C=C(C=C4)O)C(C(C(O2)(C)C)O)O)O)C

InChI

InChI=1S/C25H30O6/c1-13(2)5-9-16-17(19-10-7-14-6-8-15(26)11-20(14)30-19)12-18-22(28)24(29)25(3,4)31-23(18)21(16)27/h5-6,8,11-12,19,22,24,26-29H,7,9-10H2,1-4H3/t19-,22?,24?/m0/s1

InChIKey

YJRPYTOREHMPPM-HRRASNIPSA-N

Compound name

6-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromene-3,4,8-triol

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]+	427.21150	205.9
[M+Na]+	449.19344	212.3
[M-H]-	425.19694	210.3
[M+NH4]+	444.23804	215.0
[M+K]+	465.16738	209.5
[M+H-H2O]+	409.20148	198.1
[M+HCOO]-	471.20242	212.0
[M+CH3COO]-	485.21807	226.1
[M+Na-2H]-	447.17889	204.9
[M]+	426.20367	205.7
[M]-	426.20477	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.21150

205.9

[M+Na]+

449.19344

212.3

[M-H]-

425.19694

210.3

[M+NH4]+

444.23804

215.0

[M+K]+

465.16738

209.5

[M+H-H2O]+

409.20148

198.1

[M+HCOO]-

471.20242

212.0

[M+CH3COO]-

485.21807

226.1

[M+Na-2H]-

447.17889

204.9

[M]+

426.20367

205.7

[M]-

426.20477

205.7

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

Broussoflavan a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe