PubChemLite - 6-methoxyluteolin 7-glucuronide methyl ester (C23H22O13)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)OC4C(C(C(C(O4)C(=O)OC)O)O)O

InChI

InChI=1S/C23H22O13/c1-32-20-14(35-23-19(30)17(28)18(29)21(36-23)22(31)33-2)7-13-15(16(20)27)11(26)6-12(34-13)8-3-4-9(24)10(25)5-8/h3-7,17-19,21,23-25,27-30H,1-2H3

InChIKey

VSXQXYNBFPOEGX-UHFFFAOYSA-N

Compound name

methyl 6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-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]+	507.11333	212.2
[M+Na]+	529.09527	218.0
[M-H]-	505.09877	217.7
[M+NH4]+	524.13987	212.7
[M+K]+	545.06921	220.9
[M+H-H2O]+	489.10331	202.1
[M+HCOO]-	551.10425	219.7
[M+CH3COO]-	565.11990	237.9
[M+Na-2H]-	527.08072	210.3
[M]+	506.10550	218.2
[M]-	506.10660	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.11333

212.2

[M+Na]+

529.09527

218.0

[M-H]-

505.09877

217.7

[M+NH4]+

524.13987

212.7

[M+K]+

545.06921

220.9

[M+H-H2O]+

489.10331

202.1

[M+HCOO]-

551.10425

219.7

[M+CH3COO]-

565.11990

237.9

[M+Na-2H]-

527.08072

210.3

[M]+

506.10550

218.2

[M]-

506.10660

218.2

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

6-methoxyluteolin 7-glucuronide methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe