PubChemLite - Delphinidin 3-sophoroside 5-glucoside (C33H41O22)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O

InChI

InChI=1S/C33H40O22/c34-6-17-21(41)24(44)27(47)31(52-17)50-15-4-10(37)3-14-11(15)5-16(29(49-14)9-1-12(38)20(40)13(39)2-9)51-33-30(26(46)23(43)19(8-36)54-33)55-32-28(48)25(45)22(42)18(7-35)53-32/h1-5,17-19,21-28,30-36,41-48H,6-8H2,(H3-,37,38,39,40)/p+1

InChIKey

JKIDZSBNUJBLGC-UHFFFAOYSA-O

Compound name

2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)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]+	790.21618	258.5
[M+Na]+	812.19812	263.7
[M-H]-	788.20162	254.6
[M+NH4]+	807.24272	261.4
[M+K]+	828.17206	261.6
[M+H-H2O]+	772.20616	257.8
[M+HCOO]-	834.20710	262.7
[M+CH3COO]-	848.22275	266.1
[M+Na-2H]-	810.18357	287.2
[M]+	789.20835	277.6
[M]-	789.20945	277.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

790.21618

258.5

[M+Na]+

812.19812

263.7

[M-H]-

788.20162

254.6

[M+NH4]+

807.24272

261.4

[M+K]+

828.17206

261.6

[M+H-H2O]+

772.20616

257.8

[M+HCOO]-

834.20710

262.7

[M+CH3COO]-

848.22275

266.1

[M+Na-2H]-

810.18357

287.2

[M]+

789.20835

277.6

[M]-

789.20945

277.6

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

Delphinidin 3-sophoroside 5-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe