5-carboxypyranopelargonidin 3-o-beta-glucopyranoside (C24H20O12)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=C(C3=C4C(=CC(=O)C=C4O2)OC(=C3)C(=O)O)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O

InChI

InChI=1S/C24H20O12/c25-8-16-18(28)19(29)20(30)24(35-16)36-22-12-7-15(23(31)32)33-13-5-11(27)6-14(17(12)13)34-21(22)9-1-3-10(26)4-2-9/h1-7,16,18-20,24-26,28-30H,8H2,(H,31,32)/t16?,18-,19+,20?,24+/m1/s1

InChIKey

INUWQFKSSQINGD-JBXLYEDTSA-N

Compound name

7-(4-hydroxyphenyl)-11-oxo-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaene-3-carboxylic acid

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]+	501.102776	213.9
[M+Na]+	523.084718	220.0
[M-H]-	499.088224	220.2
[M+NH4]+	518.129323	214.2
[M+K]+	539.058658	222.6
[M+H-H2O]+	483.092760	203.2
[M+HCOO]-	545.093701	219.5
[M+CH3COO]-	559.109351	237.6
[M+Na-2H]-	521.070166	215.2
[M]+	500.09495142	219.6
[M]-	500.09604858	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.102776

213.9

[M+Na]+

523.084718

220.0

[M-H]-

499.088224

220.2

[M+NH4]+

518.129323

214.2

[M+K]+

539.058658

222.6

[M+H-H2O]+

483.092760

203.2

[M+HCOO]-

545.093701

219.5

[M+CH3COO]-

559.109351

237.6

[M+Na-2H]-

521.070166

215.2

[M]+

500.09495142

219.6

[M]-

500.09604858

219.6

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

5-carboxypyranopelargonidin 3-o-beta-glucopyranoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe