PubChemLite - 5-hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside (C31H38O15)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C4C(=C(C(=C3)OC)C)OC=C(C4=O)C5=CC(=C(C=C5)OC)OC)CO)O)O)O)O)O

InChI

InChI=1S/C31H38O15/c1-12-17(40-4)9-19(21-23(34)15(11-42-28(12)21)14-6-7-16(39-3)18(8-14)41-5)44-31-29(26(37)24(35)20(10-32)45-31)46-30-27(38)25(36)22(33)13(2)43-30/h6-9,11,13,20,22,24-27,29-33,35-38H,10H2,1-5H3

InChIKey

HBIBVIWVUMZFQY-UHFFFAOYSA-N

Compound name

5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-(3,4-dimethoxyphenyl)-7-methoxy-8-methylchromen-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]+	651.22835	249.4
[M+Na]+	673.21029	253.8
[M-H]-	649.21379	245.7
[M+NH4]+	668.25489	251.0
[M+K]+	689.18423	247.0
[M+H-H2O]+	633.21833	242.2
[M+HCOO]-	695.21927	252.7
[M+CH3COO]-	709.23492	256.4
[M+Na-2H]-	671.19574	272.8
[M]+	650.22052	259.9
[M]-	650.22162	259.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.22835

249.4

[M+Na]+

673.21029

253.8

[M-H]-

649.21379

245.7

[M+NH4]+

668.25489

251.0

[M+K]+

689.18423

247.0

[M+H-H2O]+

633.21833

242.2

[M+HCOO]-

695.21927

252.7

[M+CH3COO]-

709.23492

256.4

[M+Na-2H]-

671.19574

272.8

[M]+

650.22052

259.9

[M]-

650.22162

259.9

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

5-hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe