Apigenin-7-o-beta-d-glucuronide methyl ester (C22H20O11)

Structural Information

Molecular Formula

SMILES

COC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O

InChI

InChI=1S/C22H20O11/c1-30-21(29)20-18(27)17(26)19(28)22(33-20)31-11-6-12(24)16-13(25)8-14(32-15(16)7-11)9-2-4-10(23)5-3-9/h2-8,17-20,22-24,26-28H,1H3/t17-,18-,19+,20-,22+/m0/s1

InChIKey

XXKIWCKZQFBXIR-SXFAUFNYSA-N

Compound name

methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate

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]+	461.107836	202.4
[M+Na]+	483.089778	208.7
[M-H]-	459.093284	208.9
[M+NH4]+	478.134383	205.4
[M+K]+	499.063718	209.8
[M+H-H2O]+	443.097820	192.8
[M+HCOO]-	505.098761	211.9
[M+CH3COO]-	519.114411	228.0
[M+Na-2H]-	481.075226	202.1
[M]+	460.10001142	206.1
[M]-	460.10110858	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.107836

202.4

[M+Na]+

483.089778

208.7

[M-H]-

459.093284

208.9

[M+NH4]+

478.134383

205.4

[M+K]+

499.063718

209.8

[M+H-H2O]+

443.097820

192.8

[M+HCOO]-

505.098761

211.9

[M+CH3COO]-

519.114411

228.0

[M+Na-2H]-

481.075226

202.1

[M]+

460.10001142

206.1

[M]-

460.10110858

206.1

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

Apigenin-7-o-beta-d-glucuronide methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe