PubChemLite - 3'-(2'',3''-digalloylglucosyl)-phloroacetophenone (C28H26O17)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=C(C=C(C(=C1O)C2C(C(C(C(O2)CO)O)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/C28H26O17/c1-8(30)18-11(31)6-12(32)19(23(18)40)24-26(45-28(42)10-4-15(35)21(38)16(36)5-10)25(22(39)17(7-29)43-24)44-27(41)9-2-13(33)20(37)14(34)3-9/h2-6,17,22,24-26,29,31-40H,7H2,1H3

InChIKey

NJYDDAGEVQMOBI-UHFFFAOYSA-N

Compound name

[2-(3-acetyl-2,4,6-trihydroxyphenyl)-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl] 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]+	635.12428	233.4
[M+Na]+	657.10622	238.6
[M-H]-	633.10972	233.3
[M+NH4]+	652.15082	235.9
[M+K]+	673.08016	230.4
[M+H-H2O]+	617.11426	220.9
[M+HCOO]-	679.11520	237.8
[M+CH3COO]-	693.13085	241.9
[M+Na-2H]-	655.09167	257.5
[M]+	634.11645	247.8
[M]-	634.11755	247.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.12428

233.4

[M+Na]+

657.10622

238.6

[M-H]-

633.10972

233.3

[M+NH4]+

652.15082

235.9

[M+K]+

673.08016

230.4

[M+H-H2O]+

617.11426

220.9

[M+HCOO]-

679.11520

237.8

[M+CH3COO]-

693.13085

241.9

[M+Na-2H]-

655.09167

257.5

[M]+

634.11645

247.8

[M]-

634.11755

247.8

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

3'-(2'',3''-digalloylglucosyl)-phloroacetophenone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe