PubChemLite - Lethedoside b (C25H28O12)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C=C(O2)C4=CC(=C(C(=C4)OC)OC)OC

InChI

InChI=1S/C25H28O12/c1-31-12-7-15-20(16(8-12)36-25-23(30)22(29)21(28)19(10-26)37-25)13(27)9-14(35-15)11-5-17(32-2)24(34-4)18(6-11)33-3/h5-9,19,21-23,25-26,28-30H,10H2,1-4H3/t19-,21-,22+,23-,25-/m1/s1

InChIKey

DODIZDNNBLHXPJ-FGBFUVBKSA-N

Compound name

7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trimethoxyphenyl)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]+	521.16538	219.6
[M+Na]+	543.14732	226.0
[M-H]-	519.15082	227.4
[M+NH4]+	538.19192	221.2
[M+K]+	559.12126	228.6
[M+H-H2O]+	503.15536	208.7
[M+HCOO]-	565.15630	230.2
[M+CH3COO]-	579.17195	243.7
[M+Na-2H]-	541.13277	218.2
[M]+	520.15755	229.4
[M]-	520.15865	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.16538

219.6

[M+Na]+

543.14732

226.0

[M-H]-

519.15082

227.4

[M+NH4]+

538.19192

221.2

[M+K]+

559.12126

228.6

[M+H-H2O]+

503.15536

208.7

[M+HCOO]-

565.15630

230.2

[M+CH3COO]-

579.17195

243.7

[M+Na-2H]-

541.13277

218.2

[M]+

520.15755

229.4

[M]-

520.15865

229.4

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

Lethedoside b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe