PubChemLite - 2'',6''-digalloyliriflophenone 3-c-glucoside (C33H28O18)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)C2=C(C=C(C(=C2O)C3C(C(C(C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O

InChI

InChI=1S/C33H28O18/c34-14-3-1-11(2-4-14)24(41)22-15(35)9-16(36)23(28(22)45)30-31(51-33(48)13-7-19(39)26(43)20(40)8-13)29(46)27(44)21(50-30)10-49-32(47)12-5-17(37)25(42)18(38)6-12/h1-9,21,27,29-31,34-40,42-46H,10H2

InChIKey

KSLXEOVMWLSIDW-UHFFFAOYSA-N

Compound name

[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]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]+	713.13484	247.1
[M+Na]+	735.11678	253.6
[M-H]-	711.12028	248.4
[M+NH4]+	730.16138	250.4
[M+K]+	751.09072	244.6
[M+H-H2O]+	695.12482	233.6
[M+HCOO]-	757.12576	251.9
[M+CH3COO]-	771.14141	255.6
[M+Na-2H]-	733.10223	271.5
[M]+	712.12701	265.4
[M]-	712.12811	265.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

713.13484

247.1

[M+Na]+

735.11678

253.6

[M-H]-

711.12028

248.4

[M+NH4]+

730.16138

250.4

[M+K]+

751.09072

244.6

[M+H-H2O]+

695.12482

233.6

[M+HCOO]-

757.12576

251.9

[M+CH3COO]-

771.14141

255.6

[M+Na-2H]-

733.10223

271.5

[M]+

712.12701

265.4

[M]-

712.12811

265.4

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

2'',6''-digalloyliriflophenone 3-c-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe