PubChemLite - 3'-(2''-galloylglucosyl)-phloroacetophenone (C21H22O13)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H22O13/c1-6(23)13-8(24)4-9(25)14(17(13)30)19-20(18(31)16(29)12(5-22)33-19)34-21(32)7-2-10(26)15(28)11(27)3-7/h2-4,12,16,18-20,22,24-31H,5H2,1H3

InChIKey

ABXKUABLJLHDAO-UHFFFAOYSA-N

Compound name

[2-(3-acetyl-2,4,6-trihydroxyphenyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-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]+	483.11333	205.5
[M+Na]+	505.09527	209.3
[M-H]-	481.09877	205.4
[M+NH4]+	500.13987	205.5
[M+K]+	521.06921	210.5
[M+H-H2O]+	465.10331	197.0
[M+HCOO]-	527.10425	209.8
[M+CH3COO]-	541.11990	229.7
[M+Na-2H]-	503.08072	231.4
[M]+	482.10550	218.6
[M]-	482.10660	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.11333

205.5

[M+Na]+

505.09527

209.3

[M-H]-

481.09877

205.4

[M+NH4]+

500.13987

205.5

[M+K]+

521.06921

210.5

[M+H-H2O]+

465.10331

197.0

[M+HCOO]-

527.10425

209.8

[M+CH3COO]-

541.11990

229.7

[M+Na-2H]-

503.08072

231.4

[M]+

482.10550

218.6

[M]-

482.10660

218.6

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

3'-(2''-galloylglucosyl)-phloroacetophenone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe