PubChemLite - Maclurin 3-c-(6''-p-hydroxybenzoyl-glucoside) (C26H24O13)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)OCC2C(C(C(C(O2)C3=C(C(=C(C=C3O)O)C(=O)C4=CC(=C(C=C4)O)O)O)O)O)O)O

InChI

InChI=1S/C26H24O13/c27-12-4-1-10(2-5-12)26(37)38-9-17-21(33)23(35)24(36)25(39-17)19-16(31)8-15(30)18(22(19)34)20(32)11-3-6-13(28)14(29)7-11/h1-8,17,21,23-25,27-31,33-36H,9H2

InChIKey

NJIPOSKZXKMYEM-UHFFFAOYSA-N

Compound name

[6-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate

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]+	545.12898	221.5
[M+Na]+	567.11092	227.5
[M-H]-	543.11442	219.8
[M+NH4]+	562.15552	223.9
[M+K]+	583.08486	219.7
[M+H-H2O]+	527.11896	207.5
[M+HCOO]-	589.11990	226.1
[M+CH3COO]-	603.13555	241.0
[M+Na-2H]-	565.09637	244.1
[M]+	544.12115	236.3
[M]-	544.12225	236.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.12898

221.5

[M+Na]+

567.11092

227.5

[M-H]-

543.11442

219.8

[M+NH4]+

562.15552

223.9

[M+K]+

583.08486

219.7

[M+H-H2O]+

527.11896

207.5

[M+HCOO]-

589.11990

226.1

[M+CH3COO]-

603.13555

241.0

[M+Na-2H]-

565.09637

244.1

[M]+

544.12115

236.3

[M]-

544.12225

236.3

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

Maclurin 3-c-(6''-p-hydroxybenzoyl-glucoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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