Lupiwighteone hydrate 7-glucoside (C26H30O11)

Structural Information

Molecular Formula

SMILES

CC(C)(CCC1=C(C=C(C2=C1OC=C(C2=O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O)O

InChI

InChI=1S/C26H30O11/c1-26(2,34)8-7-14-17(36-25-23(33)22(32)21(31)18(10-27)37-25)9-16(29)19-20(30)15(11-35-24(14)19)12-3-5-13(28)6-4-12/h3-6,9,11,18,21-23,25,27-29,31-34H,7-8,10H2,1-2H3

InChIKey

TXTMNYOFDDIPOC-UHFFFAOYSA-N

Compound name

5-hydroxy-8-(3-hydroxy-3-methylbutyl)-3-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-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]+	519.186106	222.3
[M+Na]+	541.168048	226.6
[M-H]-	517.171554	225.8
[M+NH4]+	536.212653	222.0
[M+K]+	557.141988	227.0
[M+H-H2O]+	501.176090	212.9
[M+HCOO]-	563.177031	226.4
[M+CH3COO]-	577.192681	238.5
[M+Na-2H]-	539.153496	221.2
[M]+	518.17828142	225.2
[M]-	518.17937858	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.186106

222.3

[M+Na]+

541.168048

226.6

[M-H]-

517.171554

225.8

[M+NH4]+

536.212653

222.0

[M+K]+

557.141988

227.0

[M+H-H2O]+

501.176090

212.9

[M+HCOO]-

563.177031

226.4

[M+CH3COO]-

577.192681

238.5

[M+Na-2H]-

539.153496

221.2

[M]+

518.17828142

225.2

[M]-

518.17937858

225.2

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

Lupiwighteone hydrate 7-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe