Isobiflorin 6''-gallate (C23H22O13)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)C2=C(O1)C(=C(C=C2O)O)C3C(C(C(C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O

InChI

InChI=1S/C23H22O13/c1-7-2-9(24)15-10(25)5-11(26)16(21(15)35-7)22-20(32)19(31)18(30)14(36-22)6-34-23(33)8-3-12(27)17(29)13(28)4-8/h2-5,14,18-20,22,25-32H,6H2,1H3

InChIKey

LEHONRZMEVUGDI-UHFFFAOYSA-N

Compound name

[6-(5,7-dihydroxy-2-methyl-4-oxochromen-8-yl)-3,4,5-trihydroxyoxan-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]+	507.113326	214.9
[M+Na]+	529.095268	222.1
[M-H]-	505.098774	218.1
[M+NH4]+	524.139873	214.3
[M+K]+	545.069208	222.4
[M+H-H2O]+	489.103310	205.3
[M+HCOO]-	551.104251	221.4
[M+CH3COO]-	565.119901	237.0
[M+Na-2H]-	527.080716	239.3
[M]+	506.10550142	228.7
[M]-	506.10659858	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.113326

214.9

[M+Na]+

529.095268

222.1

[M-H]-

505.098774

218.1

[M+NH4]+

524.139873

214.3

[M+K]+

545.069208

222.4

[M+H-H2O]+

489.103310

205.3

[M+HCOO]-

551.104251

221.4

[M+CH3COO]-

565.119901

237.0

[M+Na-2H]-

527.080716

239.3

[M]+

506.10550142

228.7

[M]-

506.10659858

228.7

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

Isobiflorin 6''-gallate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe