PubChemLite - Naringenin 4'-o-glucuronide (C21H20O11)

Structural Information

Molecular Formula

SMILES

C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C21H20O11/c22-9-5-11(23)15-12(24)7-13(31-14(15)6-9)8-1-3-10(4-2-8)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29)/t13?,16-,17-,18+,19-,21+/m0/s1

InChIKey

DFIUUCDSSKATFP-DNPGXZAYSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

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]+	449.10784	199.0
[M+Na]+	471.08978	203.4
[M-H]-	447.09328	203.5
[M+NH4]+	466.13438	201.6
[M+K]+	487.06372	204.1
[M+H-H2O]+	431.09782	190.2
[M+HCOO]-	493.09876	204.5
[M+CH3COO]-	507.11441	225.0
[M+Na-2H]-	469.07523	197.2
[M]+	448.10001	198.2
[M]-	448.10111	198.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.10784

199.0

[M+Na]+

471.08978

203.4

[M-H]-

447.09328

203.5

[M+NH4]+

466.13438

201.6

[M+K]+

487.06372

204.1

[M+H-H2O]+

431.09782

190.2

[M+HCOO]-

493.09876

204.5

[M+CH3COO]-

507.11441

225.0

[M+Na-2H]-

469.07523

197.2

[M]+

448.10001

198.2

[M]-

448.10111

198.2

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

Naringenin 4'-o-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe