PubChemLite - Prupaside (C27H36O12)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)CC2COC(C2COC3C(C(C(CO3)O)O)O)C4=CC(=C(C(=C4)OC)O)OC

InChI

InChI=1S/C27H36O12/c1-33-18-6-13(7-19(34-2)23(18)30)5-15-10-37-26(14-8-20(35-3)24(31)21(9-14)36-4)16(15)11-38-27-25(32)22(29)17(28)12-39-27/h6-9,15-17,22,25-32H,5,10-12H2,1-4H3

InChIKey

GLRJVMYTCIKGGK-UHFFFAOYSA-N

Compound name

2-[[2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]oxane-3,4,5-triol

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]+	553.22798	226.9
[M+Na]+	575.20992	229.5
[M-H]-	551.21342	234.9
[M+NH4]+	570.25452	227.2
[M+K]+	591.18386	231.6
[M+H-H2O]+	535.21796	218.0
[M+HCOO]-	597.21890	234.9
[M+CH3COO]-	611.23455	246.5
[M+Na-2H]-	573.19537	220.0
[M]+	552.22015	233.2
[M]-	552.22125	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.22798

226.9

[M+Na]+

575.20992

229.5

[M-H]-

551.21342

234.9

[M+NH4]+

570.25452

227.2

[M+K]+

591.18386

231.6

[M+H-H2O]+

535.21796

218.0

[M+HCOO]-

597.21890

234.9

[M+CH3COO]-

611.23455

246.5

[M+Na-2H]-

573.19537

220.0

[M]+

552.22015

233.2

[M]-

552.22125

233.2

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

Prupaside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe