PubChemLite - Cyanidin-3-o-sambubioside-5-o-glucoside (C32H39O20)

Structural Information

Molecular Formula

SMILES

C1C(C(C(C(O1)OC2C(C(C(OC2OC3=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)CO)O)O)O)O)O

InChI

InChI=1S/C32H38O20/c33-7-19-22(40)24(42)27(45)31(50-19)48-17-5-11(35)4-16-12(17)6-18(28(47-16)10-1-2-13(36)14(37)3-10)49-32-29(25(43)23(41)20(8-34)51-32)52-30-26(44)21(39)15(38)9-46-30/h1-6,15,19-27,29-34,38-45H,7-9H2,(H2-,35,36,37)/p+1

InChIKey

OLBLWNPOURNBCY-UHFFFAOYSA-O

Compound name

2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	744.21078	254.0
[M+Na]+	766.19272	258.9
[M-H]-	742.19622	249.4
[M+NH4]+	761.23732	256.7
[M+K]+	782.16666	256.9
[M+H-H2O]+	726.20076	251.8
[M+HCOO]-	788.20170	258.1
[M+CH3COO]-	802.21735	261.6
[M+Na-2H]-	764.17817	281.7
[M]+	743.20295	274.0
[M]-	743.20405	274.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

744.21078

254.0

[M+Na]+

766.19272

258.9

[M-H]-

742.19622

249.4

[M+NH4]+

761.23732

256.7

[M+K]+

782.16666

256.9

[M+H-H2O]+

726.20076

251.8

[M+HCOO]-

788.20170

258.1

[M+CH3COO]-

802.21735

261.6

[M+Na-2H]-

764.17817

281.7

[M]+

743.20295

274.0

[M]-

743.20405

274.0

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

Cyanidin-3-o-sambubioside-5-o-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe