PubChemLite - Delphinidin 3-o-sambubioside (C26H29O16)

Structural Information

Molecular Formula

SMILES

C1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O)O)CO)O)O)O)O)O

InChI

InChI=1S/C26H28O16/c27-6-17-20(35)21(36)24(42-25-22(37)19(34)14(32)7-38-25)26(41-17)40-16-5-10-11(29)3-9(28)4-15(10)39-23(16)8-1-12(30)18(33)13(31)2-8/h1-5,14,17,19-22,24-27,32,34-37H,6-7H2,(H4-,28,29,30,31,33)/p+1

InChIKey

TWYYVOVDSNRIJM-UHFFFAOYSA-O

Compound name

2-[2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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]+	598.15285	231.1
[M+Na]+	620.13479	236.8
[M-H]-	596.13829	225.9
[M+NH4]+	615.17939	233.8
[M+K]+	636.10873	233.6
[M+H-H2O]+	580.14283	225.6
[M+HCOO]-	642.14377	235.7
[M+CH3COO]-	656.15942	239.8
[M+Na-2H]-	618.12024	256.4
[M]+	597.14502	251.6
[M]-	597.14612	251.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.15285

231.1

[M+Na]+

620.13479

236.8

[M-H]-

596.13829

225.9

[M+NH4]+

615.17939

233.8

[M+K]+

636.10873

233.6

[M+H-H2O]+

580.14283

225.6

[M+HCOO]-

642.14377

235.7

[M+CH3COO]-

656.15942

239.8

[M+Na-2H]-

618.12024

256.4

[M]+

597.14502

251.6

[M]-

597.14612

251.6

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

Delphinidin 3-o-sambubioside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe