PubChemLite - Licuroside (C26H30O13)

Structural Information

Molecular Formula

SMILES

C1C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)/C=C/C(=O)C4=C(C=C(C=C4)O)O)CO)O)O)O)(CO)O

InChI

InChI=1S/C26H30O13/c27-10-19-20(32)21(33)22(39-25-23(34)26(35,11-28)12-36-25)24(38-19)37-15-5-1-13(2-6-15)3-8-17(30)16-7-4-14(29)9-18(16)31/h1-9,19-25,27-29,31-35H,10-12H2/b8-3+

InChIKey

VMMVZVPAYFZNBM-FPYGCLRLSA-N

Compound name

(E)-3-[4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-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	223.7
[M+Na]+	573.15786	229.0
[M+NH4]+	568.20246	224.1
[M+K]+	589.13180	230.4
[M-H]-	549.16136	225.3
[M+Na-2H]-	571.14331	237.5
[M]+	550.16809	224.2
[M]-	550.16919	224.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.17592

223.7

[M+Na]+

573.15786

229.0

[M+NH4]+

568.20246

224.1

[M+K]+

589.13180

230.4

[M-H]-

549.16136

225.3

[M+Na-2H]-

571.14331

237.5

[M]+

550.16809

224.2

[M]-

550.16919

224.2

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

Licuroside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe