PubChemLite - Sophoraflavanone h (C34H30O9)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC4=C(C=C3O)O[C@H]([C@@H]4C5=CC(=CC(=C5)O)O)C6=CC=C(C=C6)O)C

InChI

InChI=1S/C34H30O9/c1-16(2)3-8-22-25(38)13-27(40)32-28(41)15-29(43-34(22)32)23-12-24-30(14-26(23)39)42-33(17-4-6-19(35)7-5-17)31(24)18-9-20(36)11-21(37)10-18/h3-7,9-14,29,31,33,35-40H,8,15H2,1-2H3/t29-,31+,33-/m0/s1

InChIKey

LERWTIGGXDMTNB-VLDRXUDMSA-N

Compound name

(2S)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-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]+	583.19624	241.7
[M+Na]+	605.17818	246.7
[M-H]-	581.18168	250.8
[M+NH4]+	600.22278	241.8
[M+K]+	621.15212	244.4
[M+H-H2O]+	565.18622	232.3
[M+HCOO]-	627.18716	246.3
[M+CH3COO]-	641.20281	245.9
[M+Na-2H]-	603.16363	234.7
[M]+	582.18841	242.8
[M]-	582.18951	242.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.19624

241.7

[M+Na]+

605.17818

246.7

[M-H]-

581.18168

250.8

[M+NH4]+

600.22278

241.8

[M+K]+

621.15212

244.4

[M+H-H2O]+

565.18622

232.3

[M+HCOO]-

627.18716

246.3

[M+CH3COO]-

641.20281

245.9

[M+Na-2H]-

603.16363

234.7

[M]+

582.18841

242.8

[M]-

582.18951

242.8

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

Sophoraflavanone h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe