PubChemLite - Pelargonidin 3-o-(6-o-malonyl-beta-d-glucoside) (C24H23O13)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O)O

InChI

InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)23-16(7-13-14(27)5-12(26)6-15(13)35-23)36-24-22(33)21(32)20(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,20-22,24,31-33H,8-9H2,(H3-,25,26,27,28,29)/p+1/t17-,20-,21+,22-,24-/m1/s1

InChIKey

XLZUBCUKXQFBKB-JZWLZXDTSA-O

Compound name

3-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

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]+	520.12118	217.5
[M+Na]+	542.10312	219.8
[M-H]-	518.10662	221.0
[M+NH4]+	537.14772	215.7
[M+K]+	558.07706	216.4
[M+H-H2O]+	502.11116	209.8
[M+HCOO]-	564.11210	221.9
[M+CH3COO]-	578.12775	228.6
[M+Na-2H]-	540.08857	217.9
[M]+	519.11335	219.2
[M]-	519.11445	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.12118

217.5

[M+Na]+

542.10312

219.8

[M-H]-

518.10662

221.0

[M+NH4]+

537.14772

215.7

[M+K]+

558.07706

216.4

[M+H-H2O]+

502.11116

209.8

[M+HCOO]-

564.11210

221.9

[M+CH3COO]-

578.12775

228.6

[M+Na-2H]-

540.08857

217.9

[M]+

519.11335

219.2

[M]-

519.11445

219.2

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

Pelargonidin 3-o-(6-o-malonyl-beta-d-glucoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe