Prunetinoside (C22H22O10)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C(=CO2)C4=CC=C(C=C4)O

InChI

InChI=1S/C22H22O10/c1-29-12-6-14-17(18(25)13(9-30-14)10-2-4-11(24)5-3-10)15(7-12)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3

InChIKey

AJAGLPDYKVWJQE-UHFFFAOYSA-N

Compound name

3-(4-hydroxyphenyl)-7-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

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]+	447.128576	201.8
[M+Na]+	469.110518	208.5
[M-H]-	445.114024	208.3
[M+NH4]+	464.155123	205.7
[M+K]+	485.084458	208.5
[M+H-H2O]+	429.118560	192.1
[M+HCOO]-	491.119501	212.0
[M+CH3COO]-	505.135151	225.3
[M+Na-2H]-	467.095966	202.2
[M]+	446.12075142	205.4
[M]-	446.12184858	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.128576

201.8

[M+Na]+

469.110518

208.5

[M-H]-

445.114024

208.3

[M+NH4]+

464.155123

205.7

[M+K]+

485.084458

208.5

[M+H-H2O]+

429.118560

192.1

[M+HCOO]-

491.119501

212.0

[M+CH3COO]-

505.135151

225.3

[M+Na-2H]-

467.095966

202.2

[M]+

446.12075142

205.4

[M]-

446.12184858

205.4

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

Prunetinoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe