Poncirenin (C22H24O10)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O

InChI

InChI=1S/C22H24O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,15,17,19-24,26-28H,8-9H2,1H3

InChIKey

KEEWIHDTSNESJZ-UHFFFAOYSA-N

Compound name

5-hydroxy-2-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-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]+	449.144206	202.6
[M+Na]+	471.126148	207.5
[M-H]-	447.129654	208.2
[M+NH4]+	466.170753	206.3
[M+K]+	487.100088	207.6
[M+H-H2O]+	431.134190	193.3
[M+HCOO]-	493.135131	210.0
[M+CH3COO]-	507.150781	226.1
[M+Na-2H]-	469.111596	201.4
[M]+	448.13638142	203.6
[M]-	448.13747858	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.144206

202.6

[M+Na]+

471.126148

207.5

[M-H]-

447.129654

208.2

[M+NH4]+

466.170753

206.3

[M+K]+

487.100088

207.6

[M+H-H2O]+

431.134190

193.3

[M+HCOO]-

493.135131

210.0

[M+CH3COO]-

507.150781

226.1

[M+Na-2H]-

469.111596

201.4

[M]+

448.13638142

203.6

[M]-

448.13747858

203.6

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

Poncirenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe