PubChemLite - Chembl487414 (C24H26O12)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H26O12/c1-31-14-6-10(4-5-12(14)35-24-22(30)21(29)19(27)17(9-25)36-24)13-7-11(26)18-15(34-13)8-16(32-2)23(33-3)20(18)28/h4-8,17,19,21-22,24-25,27-30H,9H2,1-3H3/t17-,19-,21+,22-,24-/m1/s1

InChIKey

DESCMBTYIJAXJU-TVRGYRPLSA-N

Compound name

5-hydroxy-6,7-dimethoxy-2-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]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]+	507.14971	215.8
[M+Na]+	529.13165	222.1
[M-H]-	505.13515	222.4
[M+NH4]+	524.17625	217.3
[M+K]+	545.10559	224.2
[M+H-H2O]+	489.13969	205.2
[M+HCOO]-	551.14063	225.2
[M+CH3COO]-	565.15628	239.3
[M+Na-2H]-	527.11710	214.4
[M]+	506.14188	223.6
[M]-	506.14298	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.14971

215.8

[M+Na]+

529.13165

222.1

[M-H]-

505.13515

222.4

[M+NH4]+

524.17625

217.3

[M+K]+

545.10559

224.2

[M+H-H2O]+

489.13969

205.2

[M+HCOO]-

551.14063

225.2

[M+CH3COO]-

565.15628

239.3

[M+Na-2H]-

527.11710

214.4

[M]+

506.14188

223.6

[M]-

506.14298

223.6

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

Chembl487414

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe