PubChemLite - Petunidin 3-rhamnoside (C22H23O10)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2=C([O+]=C3C=C(C=CC3=C2)O)C4=CC(=C(C(=C4)OC)O)O)O)O)O

InChI

InChI=1S/C22H22O10/c1-9-17(25)19(27)20(28)22(30-9)32-16-6-10-3-4-12(23)8-14(10)31-21(16)11-5-13(24)18(26)15(7-11)29-2/h3-9,17,19-20,22,25,27-28H,1-2H3,(H2-,23,24,26)/p+1

InChIKey

RDVXMVSDKLUVEL-UHFFFAOYSA-O

Compound name

2-[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxychromenylium-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]+	448.13640	207.3
[M+Na]+	470.11834	213.3
[M-H]-	446.12184	212.9
[M+NH4]+	465.16294	210.3
[M+K]+	486.09228	207.6
[M+H-H2O]+	430.12638	200.3
[M+HCOO]-	492.12732	215.1
[M+CH3COO]-	506.14297	217.8
[M+Na-2H]-	468.10379	209.1
[M]+	447.12857	208.9
[M]-	447.12967	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.13640

207.3

[M+Na]+

470.11834

213.3

[M-H]-

446.12184

212.9

[M+NH4]+

465.16294

210.3

[M+K]+

486.09228

207.6

[M+H-H2O]+

430.12638

200.3

[M+HCOO]-

492.12732

215.1

[M+CH3COO]-

506.14297

217.8

[M+Na-2H]-

468.10379

209.1

[M]+

447.12857

208.9

[M]-

447.12967

208.9

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

Petunidin 3-rhamnoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe