PubChemLite - Isoflavone base + 1o, 2meo, o-hex (C23H24O10)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OC)OC4C(C(C(C(O4)CO)O)O)O

InChI

InChI=1S/C23H24O10/c1-29-12-5-3-11(4-6-12)14-10-31-15-8-17(16(30-2)7-13(15)19(14)25)32-23-22(28)21(27)20(26)18(9-24)33-23/h3-8,10,18,20-24,26-28H,9H2,1-2H3

InChIKey

YLYJXNTZVUEFJZ-UHFFFAOYSA-N

Compound name

6-methoxy-3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-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]+	461.14421	205.9
[M+Na]+	483.12615	212.5
[M-H]-	459.12965	213.4
[M+NH4]+	478.17075	209.8
[M+K]+	499.10009	213.0
[M+H-H2O]+	443.13419	195.7
[M+HCOO]-	505.13513	217.2
[M+CH3COO]-	519.15078	229.8
[M+Na-2H]-	481.11160	206.1
[M]+	460.13638	211.4
[M]-	460.13748	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.14421

205.9

[M+Na]+

483.12615

212.5

[M-H]-

459.12965

213.4

[M+NH4]+

478.17075

209.8

[M+K]+

499.10009

213.0

[M+H-H2O]+

443.13419

195.7

[M+HCOO]-

505.13513

217.2

[M+CH3COO]-

519.15078

229.8

[M+Na-2H]-

481.11160

206.1

[M]+

460.13638

211.4

[M]-

460.13748

211.4

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

Isoflavone base + 1o, 2meo, o-hex

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe