Naringenin 7-o-glucuronide (C21H20O11)

Structural Information

Molecular Formula

SMILES

C1C(OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=C(C=C4)O

InChI

InChI=1S/C21H20O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)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

BDCRTIDKZGEVEN-DNPGXZAYSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-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]+	449.107836	199.0
[M+Na]+	471.089778	203.4
[M-H]-	447.093284	203.5
[M+NH4]+	466.134383	201.6
[M+K]+	487.063718	204.1
[M+H-H2O]+	431.097820	190.2
[M+HCOO]-	493.098761	204.5
[M+CH3COO]-	507.114411	225.0
[M+Na-2H]-	469.075226	197.2
[M]+	448.10001142	198.2
[M]-	448.10110858	198.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.107836

199.0

[M+Na]+

471.089778

203.4

[M-H]-

447.093284

203.5

[M+NH4]+

466.134383

201.6

[M+K]+

487.063718

204.1

[M+H-H2O]+

431.097820

190.2

[M+HCOO]-

493.098761

204.5

[M+CH3COO]-

507.114411

225.0

[M+Na-2H]-

469.075226

197.2

[M]+

448.10001142

198.2

[M]-

448.10110858

198.2

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

Naringenin 7-o-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe