PubChemLite - 2',3,5-tri-o-galloylhamamelose (C27H24O18)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H24O18/c28-12-1-9(2-13(29)19(12)34)23(37)42-7-18-22(45-25(39)11-5-16(32)21(36)17(33)6-11)27(41,26(40)44-18)8-43-24(38)10-3-14(30)20(35)15(31)4-10/h1-6,18,22,26,28-36,40-41H,7-8H2

InChIKey

KCQFLGUEZXYOER-UHFFFAOYSA-N

Compound name

[4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxolan-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	229.1
[M+Na]+	659.08547	234.4
[M-H]-	635.08897	230.3
[M+NH4]+	654.13007	231.9
[M+K]+	675.05941	229.5
[M+H-H2O]+	619.09351	215.9
[M+HCOO]-	681.09445	233.8
[M+CH3COO]-	695.11010	237.9
[M+Na-2H]-	657.07092	248.8
[M]+	636.09570	241.2
[M]-	636.09680	241.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.10353

229.1

[M+Na]+

659.08547

234.4

[M-H]-

635.08897

230.3

[M+NH4]+

654.13007

231.9

[M+K]+

675.05941

229.5

[M+H-H2O]+

619.09351

215.9

[M+HCOO]-

681.09445

233.8

[M+CH3COO]-

695.11010

237.9

[M+Na-2H]-

657.07092

248.8

[M]+

636.09570

241.2

[M]-

636.09680

241.2

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

2',3,5-tri-o-galloylhamamelose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe