PubChemLite - Ellagic acid 2-rhamnoside (C20H16O12)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5O)O)C(=O)O3)O)O)O)O

InChI

InChI=1S/C20H16O12/c1-4-11(22)14(25)15(26)20(29-4)30-8-3-6-10-9-5(18(27)32-17(10)13(8)24)2-7(21)12(23)16(9)31-19(6)28/h2-4,11,14-15,20-26H,1H3

InChIKey

NLOYJHDXNPMFKW-UHFFFAOYSA-N

Compound name

6,7,14-trihydroxy-13-(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]+	449.07146	201.6
[M+Na]+	471.05340	211.2
[M-H]-	447.05690	206.1
[M+NH4]+	466.09800	206.4
[M+K]+	487.02734	213.8
[M+H-H2O]+	431.06144	192.2
[M+HCOO]-	493.06238	207.6
[M+CH3COO]-	507.07803	231.2
[M+Na-2H]-	469.03885	205.5
[M]+	448.06363	210.8
[M]-	448.06473	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.07146

201.6

[M+Na]+

471.05340

211.2

[M-H]-

447.05690

206.1

[M+NH4]+

466.09800

206.4

[M+K]+

487.02734

213.8

[M+H-H2O]+

431.06144

192.2

[M+HCOO]-

493.06238

207.6

[M+CH3COO]-

507.07803

231.2

[M+Na-2H]-

469.03885

205.5

[M]+

448.06363

210.8

[M]-

448.06473

210.8

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

Ellagic acid 2-rhamnoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe