PubChemLite - Peonoside? (C27H30O16)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O

InChI

InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2

InChIKey

XFFQVRFGLSBFON-UHFFFAOYSA-N

Compound name

5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]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]+	611.16068	234.0
[M+Na]+	633.14262	234.7
[M+NH4]+	628.18722	234.0
[M+K]+	649.11656	240.5
[M-H]-	609.14612	227.6
[M+Na-2H]-	631.12807	253.2
[M]+	610.15285	232.1
[M]-	610.15395	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.16068

234.0

[M+Na]+

633.14262

234.7

[M+NH4]+

628.18722

234.0

[M+K]+

649.11656

240.5

[M-H]-

609.14612

227.6

[M+Na-2H]-

631.12807

253.2

[M]+

610.15285

232.1

[M]-

610.15395

232.1

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

Peonoside?

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe