PubChemLite - Pelargonidin 3-sophoroside 5-glucoside (C33H41O20)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O

InChI

InChI=1S/C33H40O20/c34-8-18-21(39)24(42)27(45)31(50-18)48-16-6-13(38)5-15-14(16)7-17(29(47-15)11-1-3-12(37)4-2-11)49-33-30(26(44)23(41)20(10-36)52-33)53-32-28(46)25(43)22(40)19(9-35)51-32/h1-7,18-28,30-36,39-46H,8-10H2,(H-,37,38)/p+1

InChIKey

XPMFXZDODDEKIK-UHFFFAOYSA-O

Compound name

2-[4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-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]+	758.22638	256.6
[M+Na]+	780.20832	261.5
[M-H]-	756.21182	251.9
[M+NH4]+	775.25292	259.2
[M+K]+	796.18226	259.3
[M+H-H2O]+	740.21636	254.3
[M+HCOO]-	802.21730	260.6
[M+CH3COO]-	816.23295	264.1
[M+Na-2H]-	778.19377	284.3
[M]+	757.21855	276.6
[M]-	757.21965	276.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

758.22638

256.6

[M+Na]+

780.20832

261.5

[M-H]-

756.21182

251.9

[M+NH4]+

775.25292

259.2

[M+K]+

796.18226

259.3

[M+H-H2O]+

740.21636

254.3

[M+HCOO]-

802.21730

260.6

[M+CH3COO]-

816.23295

264.1

[M+Na-2H]-

778.19377

284.3

[M]+

757.21855

276.6

[M]-

757.21965

276.6

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

Pelargonidin 3-sophoroside 5-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe