PubChemLite - 1'-o-galloylsucrose (C19H26O15)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)O)O)C(=O)OCC2(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O

InChI

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

InChIKey

XPQHIVBLCNQLEF-UHFFFAOYSA-N

Compound name

[3,4-dihydroxy-5-(hydroxymethyl)-2-[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]+	495.13445	207.4
[M+Na]+	517.11639	207.9
[M+NH4]+	512.16099	206.9
[M+K]+	533.09033	211.3
[M-H]-	493.11989	199.5
[M+Na-2H]-	515.10184	220.9
[M]+	494.12662	204.6
[M]-	494.12772	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.13445

207.4

[M+Na]+

517.11639

207.9

[M+NH4]+

512.16099

206.9

[M+K]+

533.09033

211.3

[M-H]-

493.11989

199.5

[M+Na-2H]-

515.10184

220.9

[M]+

494.12662

204.6

[M]-

494.12772

204.6

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

1'-o-galloylsucrose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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