PubChemLite - Shisonin b (C36H37O18)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1/C=C/C(=O)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O

InChI

InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-4-7-20(40)21(41)9-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-3-15-1-5-17(38)6-2-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/p+1

InChIKey

YPXWWSJGANMFFQ-UHFFFAOYSA-O

Compound name

[6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

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]+	758.20528	255.5
[M+Na]+	780.18722	257.3
[M+NH4]+	775.23182	256.8
[M+K]+	796.16116	262.8
[M-H]-	756.19072	251.0
[M+Na-2H]-	778.17267	277.4
[M]+	757.19745	255.1
[M]-	757.19855	255.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

758.20528

255.5

[M+Na]+

780.18722

257.3

[M+NH4]+

775.23182

256.8

[M+K]+

796.16116

262.8

[M-H]-

756.19072

251.0

[M+Na-2H]-

778.17267

277.4

[M]+

757.19745

255.1

[M]-

757.19855

255.1

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

Shisonin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe