PubChemLite - Cyanidine-3-o-sambubioside (C26H29O15)

Structural Information

Molecular Formula

SMILES

C1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)CO)O)O)O)O)O

InChI

InChI=1S/C26H28O15/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31)/p+1

InChIKey

ZPPQIOUITZSYAO-UHFFFAOYSA-O

Compound name

2-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-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]+	582.15791	230.5
[M+Na]+	604.13985	236.1
[M-H]-	580.14335	225.2
[M+NH4]+	599.18445	233.1
[M+K]+	620.11379	232.8
[M+H-H2O]+	564.14789	224.3
[M+HCOO]-	626.14883	235.1
[M+CH3COO]-	640.16448	239.2
[M+Na-2H]-	602.12530	255.3
[M]+	581.15008	251.3
[M]-	581.15118	251.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.15791

230.5

[M+Na]+

604.13985

236.1

[M-H]-

580.14335

225.2

[M+NH4]+

599.18445

233.1

[M+K]+

620.11379

232.8

[M+H-H2O]+

564.14789

224.3

[M+HCOO]-

626.14883

235.1

[M+CH3COO]-

640.16448

239.2

[M+Na-2H]-

602.12530

255.3

[M]+

581.15008

251.3

[M]-

581.15118

251.3

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

Cyanidine-3-o-sambubioside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe