Ellagic acid arabinoside (C19H14O12)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5O)O)C(=O)O3)O)O)O)O

InChI

InChI=1S/C19H14O12/c20-6-1-4-9-10-5(18(27)30-15(9)12(6)23)2-8(13(24)16(10)31-17(4)26)29-19-14(25)11(22)7(21)3-28-19/h1-2,7,11,14,19-25H,3H2/t7-,11-,14+,19-/m0/s1

InChIKey

KNURQRIPZJJYQO-FYZLSVPNSA-N

Compound name

6,7,14-trihydroxy-13-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-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]+	435.055796	195.2
[M+Na]+	457.037738	204.6
[M-H]-	433.041244	199.6
[M+NH4]+	452.082343	200.3
[M+K]+	473.011678	207.1
[M+H-H2O]+	417.045780	185.9
[M+HCOO]-	479.046721	201.7
[M+CH3COO]-	493.062371	203.5
[M+Na-2H]-	455.023186	200.4
[M]+	434.04797142	203.8
[M]-	434.04906858	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.055796

195.2

[M+Na]+

457.037738

204.6

[M-H]-

433.041244

199.6

[M+NH4]+

452.082343

200.3

[M+K]+

473.011678

207.1

[M+H-H2O]+

417.045780

185.9

[M+HCOO]-

479.046721

201.7

[M+CH3COO]-

493.062371

203.5

[M+Na-2H]-

455.023186

200.4

[M]+

434.04797142

203.8

[M]-

434.04906858

203.8

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

Ellagic acid arabinoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe