PubChemLite - 3-methylellagic acid 8-(2-acetylrhamnoside) (C23H20O13)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2=C(C=C3C4=C2OC(=O)C5=CC(=C(C(=C54)OC3=O)OC)O)O)OC(=O)C)O)O

InChI

InChI=1S/C23H20O13/c1-6-14(27)15(28)20(33-7(2)24)23(32-6)36-17-11(26)5-9-13-12-8(22(30)35-19(13)17)4-10(25)16(31-3)18(12)34-21(9)29/h4-6,14-15,20,23,25-28H,1-3H3

InChIKey

XOBMJVRDRZBSBR-UHFFFAOYSA-N

Compound name

[2-[(6,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl)oxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate

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]+	505.09768	213.6
[M+Na]+	527.07962	222.0
[M-H]-	503.08312	220.1
[M+NH4]+	522.12422	217.0
[M+K]+	543.05356	226.8
[M+H-H2O]+	487.08766	203.3
[M+HCOO]-	549.08860	220.8
[M+CH3COO]-	563.10425	245.3
[M+Na-2H]-	525.06507	216.3
[M]+	504.08985	226.8
[M]-	504.09095	226.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.09768

213.6

[M+Na]+

527.07962

222.0

[M-H]-

503.08312

220.1

[M+NH4]+

522.12422

217.0

[M+K]+

543.05356

226.8

[M+H-H2O]+

487.08766

203.3

[M+HCOO]-

549.08860

220.8

[M+CH3COO]-

563.10425

245.3

[M+Na-2H]-

525.06507

216.3

[M]+

504.08985

226.8

[M]-

504.09095

226.8

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

3-methylellagic acid 8-(2-acetylrhamnoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe