3-methylellagic acid 8-rhamnoside (C21H18O12)

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)O)O)O

InChI

InChI=1S/C21H18O12/c1-5-12(24)13(25)14(26)21(30-5)33-16-9(23)4-7-11-10-6(20(28)32-18(11)16)3-8(22)15(29-2)17(10)31-19(7)27/h3-5,12-14,21-26H,1-2H3

InChIKey

UNIJYMVRSKZTJI-UHFFFAOYSA-N

Compound name

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

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]+	463.087106	205.3
[M+Na]+	485.069048	214.8
[M-H]-	461.072554	210.9
[M+NH4]+	480.113653	210.1
[M+K]+	501.042988	217.9
[M+H-H2O]+	445.077090	195.4
[M+HCOO]-	507.078031	212.4
[M+CH3COO]-	521.093681	235.4
[M+Na-2H]-	483.054496	209.1
[M]+	462.07928142	216.2
[M]-	462.08037858	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.087106

205.3

[M+Na]+

485.069048

214.8

[M-H]-

461.072554

210.9

[M+NH4]+

480.113653

210.1

[M+K]+

501.042988

217.9

[M+H-H2O]+

445.077090

195.4

[M+HCOO]-

507.078031

212.4

[M+CH3COO]-

521.093681

235.4

[M+Na-2H]-

483.054496

209.1

[M]+

462.07928142

216.2

[M]-

462.08037858

216.2

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-rhamnoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe