PubChemLite - [6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-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(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O

InChI

InChI=1S/C19H26O15/c20-3-9-13(26)16(29)19(5-21,33-9)34-18-15(28)14(27)12(25)10(32-18)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

SNSUBUCSOCHKOG-UHFFFAOYSA-N

Compound name

[6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-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]+	495.13445	207.0
[M+Na]+	517.11639	209.2
[M-H]-	493.11989	202.7
[M+NH4]+	512.16099	207.5
[M+K]+	533.09033	209.5
[M+H-H2O]+	477.12443	197.1
[M+HCOO]-	539.12537	210.0
[M+CH3COO]-	553.14102	226.3
[M+Na-2H]-	515.10184	225.9
[M]+	494.12662	207.4
[M]-	494.12772	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.13445

207.0

[M+Na]+

517.11639

209.2

[M-H]-

493.11989

202.7

[M+NH4]+

512.16099

207.5

[M+K]+

533.09033

209.5

[M+H-H2O]+

477.12443

197.1

[M+HCOO]-

539.12537

210.0

[M+CH3COO]-

553.14102

226.3

[M+Na-2H]-

515.10184

225.9

[M]+

494.12662

207.4

[M]-

494.12772

207.4

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

[6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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