PubChemLite - Pelargonidin 3-rhamnoside 5-glucoside (C27H31O14)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2=C([O+]=C3C=C(C=C(C3=C2)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)O)O)O)O

InChI

InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(37-10)40-17-8-14-15(38-25(17)11-2-4-12(29)5-3-11)6-13(30)7-16(14)39-27-24(36)22(34)20(32)18(9-28)41-27/h2-8,10,18-24,26-28,31-36H,9H2,1H3,(H-,29,30)/p+1

InChIKey

MIRNSFCHJINZJP-UHFFFAOYSA-O

Compound name

2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-methyloxane-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]+	580.17868	232.6
[M+Na]+	602.16062	238.6
[M-H]-	578.16412	227.4
[M+NH4]+	597.20522	235.3
[M+K]+	618.13456	234.5
[M+H-H2O]+	562.16866	226.1
[M+HCOO]-	624.16960	237.3
[M+CH3COO]-	638.18525	242.7
[M+Na-2H]-	600.14607	257.5
[M]+	579.17085	254.3
[M]-	579.17195	254.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.17868

232.6

[M+Na]+

602.16062

238.6

[M-H]-

578.16412

227.4

[M+NH4]+

597.20522

235.3

[M+K]+

618.13456

234.5

[M+H-H2O]+

562.16866

226.1

[M+HCOO]-

624.16960

237.3

[M+CH3COO]-

638.18525

242.7

[M+Na-2H]-

600.14607

257.5

[M]+

579.17085

254.3

[M]-

579.17195

254.3

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

Pelargonidin 3-rhamnoside 5-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe