3'-(2'',6''-digalloylglucosyl)-phloroacetophenone (C28H26O17)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=C(C=C(C(=C1O)C2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O

InChI

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

InChIKey

OERBJDHTUNHWHD-UHFFFAOYSA-N

Compound name

[6-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyoxan-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]+	635.124276	233.4
[M+Na]+	657.106218	238.6
[M-H]-	633.109724	233.3
[M+NH4]+	652.150823	235.9
[M+K]+	673.080158	230.4
[M+H-H2O]+	617.114260	220.9
[M+HCOO]-	679.115201	237.8
[M+CH3COO]-	693.130851	241.9
[M+Na-2H]-	655.091666	257.5
[M]+	634.11645142	247.8
[M]-	634.11754858	247.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.124276

233.4

[M+Na]+

657.106218

238.6

[M-H]-

633.109724

233.3

[M+NH4]+

652.150823

235.9

[M+K]+

673.080158

230.4

[M+H-H2O]+

617.114260

220.9

[M+HCOO]-

679.115201

237.8

[M+CH3COO]-

693.130851

241.9

[M+Na-2H]-

655.091666

257.5

[M]+

634.11645142

247.8

[M]-

634.11754858

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'',6''-digalloylglucosyl)-phloroacetophenone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe