PubChemLite - Chembl486416 (C23H24O10)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

InChI

InChI=1S/C23H24O10/c1-30-11-5-3-10(4-6-11)13-7-12(25)17-15(32-13)8-14(31-2)18(20(17)27)23-22(29)21(28)19(26)16(9-24)33-23/h3-8,16,19,21-24,26-29H,9H2,1-2H3/t16-,19-,21+,22-,23+/m1/s1

InChIKey

AMNQXXJPHNXOHG-QJLVSEQISA-N

Compound name

5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]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]+	461.14421	207.3
[M+Na]+	483.12615	214.3
[M-H]-	459.12965	213.9
[M+NH4]+	478.17075	210.9
[M+K]+	499.10009	214.3
[M+H-H2O]+	443.13419	197.5
[M+HCOO]-	505.13513	217.0
[M+CH3COO]-	519.15078	229.7
[M+Na-2H]-	481.11160	206.4
[M]+	460.13638	211.6
[M]-	460.13748	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.14421

207.3

[M+Na]+

483.12615

214.3

[M-H]-

459.12965

213.9

[M+NH4]+

478.17075

210.9

[M+K]+

499.10009

214.3

[M+H-H2O]+

443.13419

197.5

[M+HCOO]-

505.13513

217.0

[M+CH3COO]-

519.15078

229.7

[M+Na-2H]-

481.11160

206.4

[M]+

460.13638

211.6

[M]-

460.13748

211.6

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

Chembl486416

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe