Delphinidin 3-rutinoside 5-glucoside (C33H41O21)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)O)O

InChI

InChI=1S/C33H40O21/c1-9-20(38)24(42)27(45)31(49-9)48-8-19-23(41)26(44)29(47)33(54-19)52-17-6-12-15(50-30(17)10-2-13(36)21(39)14(37)3-10)4-11(35)5-16(12)51-32-28(46)25(43)22(40)18(7-34)53-32/h2-6,9,18-20,22-29,31-34,38,40-47H,7-8H2,1H3,(H3-,35,36,37,39)/p+1

InChIKey

BMDKCVRDDZIEMR-UHFFFAOYSA-O

Compound name

2-methyl-6-[[3,4,5-trihydroxy-6-[7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]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]+	774.221326	257.7
[M+Na]+	796.203268	263.1
[M-H]-	772.206774	253.7
[M+NH4]+	791.247873	260.7
[M+K]+	812.177208	260.5
[M+H-H2O]+	756.211310	256.7
[M+HCOO]-	818.212251	262.0
[M+CH3COO]-	832.227901	265.4
[M+Na-2H]-	794.188716	286.4
[M]+	773.21350142	277.8
[M]-	773.21459858	277.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

774.221326

257.7

[M+Na]+

796.203268

263.1

[M-H]-

772.206774

253.7

[M+NH4]+

791.247873

260.7

[M+K]+

812.177208

260.5

[M+H-H2O]+

756.211310

256.7

[M+HCOO]-

818.212251

262.0

[M+CH3COO]-

832.227901

265.4

[M+Na-2H]-

794.188716

286.4

[M]+

773.21350142

277.8

[M]-

773.21459858

277.8

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

Delphinidin 3-rutinoside 5-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe