Petunidin 3-arabinoside (C21H21O11)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)O)O

InChI

InChI=1S/C21H20O11/c1-29-15-3-8(2-12(24)17(15)26)20-16(32-21-19(28)18(27)13(25)7-30-21)6-10-11(23)4-9(22)5-14(10)31-20/h2-6,13,18-19,21,25,27-28H,7H2,1H3,(H3-,22,23,24,26)/p+1/t13-,18-,19+,21-/m0/s1

InChIKey

XYWFSSFJPFAYCA-KZCJGOGDSA-O

Compound name

(2S,3R,4S,5S)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-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]+	450.115676	204.8
[M+Na]+	472.097618	210.4
[M-H]-	448.101124	209.3
[M+NH4]+	467.142223	207.0
[M+K]+	488.071558	205.2
[M+H-H2O]+	432.105660	197.9
[M+HCOO]-	494.106601	211.7
[M+CH3COO]-	508.122251	216.0
[M+Na-2H]-	470.083066	207.2
[M]+	449.10785142	206.0
[M]-	449.10894858	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.115676

204.8

[M+Na]+

472.097618

210.4

[M-H]-

448.101124

209.3

[M+NH4]+

467.142223

207.0

[M+K]+

488.071558

205.2

[M+H-H2O]+

432.105660

197.9

[M+HCOO]-

494.106601

211.7

[M+CH3COO]-

508.122251

216.0

[M+Na-2H]-

470.083066

207.2

[M]+

449.10785142

206.0

[M]-

449.10894858

206.0

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

Petunidin 3-arabinoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe