PubChemLite - 1,2,6-trigalloyl-beta-d-glucopyranose (C27H24O18)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O

InChI

InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2

InChIKey

LLENXGNWVNSBQG-UHFFFAOYSA-N

Compound name

[3,4-dihydroxy-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-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]+	637.10353	232.6
[M+Na]+	659.08547	235.1
[M+NH4]+	654.13007	234.4
[M+K]+	675.05941	238.4
[M-H]-	635.08897	228.1
[M+Na-2H]-	657.07092	254.2
[M]+	636.09570	232.4
[M]-	636.09680	232.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.10353

232.6

[M+Na]+

659.08547

235.1

[M+NH4]+

654.13007

234.4

[M+K]+

675.05941

238.4

[M-H]-

635.08897

228.1

[M+Na-2H]-

657.07092

254.2

[M]+

636.09570

232.4

[M]-

636.09680

232.4

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

1,2,6-trigalloyl-beta-d-glucopyranose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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