PubChemLite - Pectolinarigenin 7-(6''-methylglucuronide) (C24H24O12)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)OC)O)O)O)OC)O

InChI

InChI=1S/C24H24O12/c1-31-11-6-4-10(5-7-11)13-8-12(25)16-14(34-13)9-15(21(32-2)17(16)26)35-24-20(29)18(27)19(28)22(36-24)23(30)33-3/h4-9,18-20,22,24,26-29H,1-3H3

InChIKey

BWUMQHHQRFRBKZ-UHFFFAOYSA-N

Compound name

methyl 3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-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]+	505.13405	213.1
[M+Na]+	527.11599	219.1
[M-H]-	503.11949	220.8
[M+NH4]+	522.16059	215.0
[M+K]+	543.08993	221.9
[M+H-H2O]+	487.12403	202.6
[M+HCOO]-	549.12497	223.3
[M+CH3COO]-	563.14062	239.4
[M+Na-2H]-	525.10144	211.8
[M]+	504.12622	220.8
[M]-	504.12732	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.13405

213.1

[M+Na]+

527.11599

219.1

[M-H]-

503.11949

220.8

[M+NH4]+

522.16059

215.0

[M+K]+

543.08993

221.9

[M+H-H2O]+

487.12403

202.6

[M+HCOO]-

549.12497

223.3

[M+CH3COO]-

563.14062

239.4

[M+Na-2H]-

525.10144

211.8

[M]+

504.12622

220.8

[M]-

504.12732

220.8

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

Pectolinarigenin 7-(6''-methylglucuronide)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe