[3,4-dihydroxy-5-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3,4,5-trihydroxybenzoate (C19H26O15)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(O2)(CO)OC3C(C(C(C(O3)CO)O)O)O)O)O

InChI

InChI=1S/C19H26O15/c20-3-9-12(25)14(27)15(28)18(32-9)34-19(5-21)16(29)13(26)10(33-19)4-31-17(30)6-1-7(22)11(24)8(23)2-6/h1-2,9-10,12-16,18,20-29H,3-5H2

InChIKey

WIFUDQQHRFOMBC-UHFFFAOYSA-N

Compound name

[3,4-dihydroxy-5-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3,4,5-trihydroxybenzoate

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]+	495.134446	207.0
[M+Na]+	517.116388	209.2
[M-H]-	493.119894	202.7
[M+NH4]+	512.160993	207.5
[M+K]+	533.090328	209.5
[M+H-H2O]+	477.124430	197.1
[M+HCOO]-	539.125371	210.0
[M+CH3COO]-	553.141021	226.3
[M+Na-2H]-	515.101836	225.9
[M]+	494.12662142	207.4
[M]-	494.12771858	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.134446

207.0

[M+Na]+

517.116388

209.2

[M-H]-

493.119894

202.7

[M+NH4]+

512.160993

207.5

[M+K]+

533.090328

209.5

[M+H-H2O]+

477.124430

197.1

[M+HCOO]-

539.125371

210.0

[M+CH3COO]-

553.141021

226.3

[M+Na-2H]-

515.101836

225.9

[M]+

494.12662142

207.4

[M]-

494.12771858

207.4

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

[3,4-dihydroxy-5-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3,4,5-trihydroxybenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe