PubChemLite - Neoliquiritin 2''-apioside (C26H30O13)

Structural Information

Molecular Formula

SMILES

C1C(OC2=C(C1=O)C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(CO4)(CO)O)O)C5=CC=C(C=C5)O

InChI

InChI=1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-5-6-15-16(30)8-17(37-18(15)7-14)12-1-3-13(29)4-2-12/h1-7,17,19-25,27-29,31-34H,8-11H2

InChIKey

NLALNSGFXCKLLY-UHFFFAOYSA-N

Compound name

7-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-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]+	551.17592	222.1
[M+Na]+	573.15786	231.7
[M-H]-	549.16136	228.6
[M+NH4]+	568.20246	222.0
[M+K]+	589.13180	226.7
[M+H-H2O]+	533.16590	214.5
[M+HCOO]-	595.16684	231.6
[M+CH3COO]-	609.18249	241.6
[M+Na-2H]-	571.14331	246.8
[M]+	550.16809	234.0
[M]-	550.16919	234.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.17592

222.1

[M+Na]+

573.15786

231.7

[M-H]-

549.16136

228.6

[M+NH4]+

568.20246

222.0

[M+K]+

589.13180

226.7

[M+H-H2O]+

533.16590

214.5

[M+HCOO]-

595.16684

231.6

[M+CH3COO]-

609.18249

241.6

[M+Na-2H]-

571.14331

246.8

[M]+

550.16809

234.0

[M]-

550.16919

234.0

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

Neoliquiritin 2''-apioside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe