Delphinidin 3-rhamnoside (C21H21O11)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O

InChI

InChI=1S/C21H20O11/c1-7-16(26)18(28)19(29)21(30-7)32-15-6-10-11(23)4-9(22)5-14(10)31-20(15)8-2-12(24)17(27)13(25)3-8/h2-7,16,18-19,21,26,28-29H,1H3,(H4-,22,23,24,25,27)/p+1

InChIKey

JDZRKJMABULBJY-UHFFFAOYSA-O

Compound name

2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-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]+	450.115676	206.4
[M+Na]+	472.097618	212.3
[M-H]-	448.101124	209.9
[M+NH4]+	467.142223	208.1
[M+K]+	488.071558	206.6
[M+H-H2O]+	432.105660	199.8
[M+HCOO]-	494.106601	211.6
[M+CH3COO]-	508.122251	216.1
[M+Na-2H]-	470.083066	207.6
[M]+	449.10785142	206.5
[M]-	449.10894858	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.115676

206.4

[M+Na]+

472.097618

212.3

[M-H]-

448.101124

209.9

[M+NH4]+

467.142223

208.1

[M+K]+

488.071558

206.6

[M+H-H2O]+

432.105660

199.8

[M+HCOO]-

494.106601

211.6

[M+CH3COO]-

508.122251

216.1

[M+Na-2H]-

470.083066

207.6

[M]+

449.10785142

206.5

[M]-

449.10894858

206.5

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

Delphinidin 3-rhamnoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe