PubChemLite - Chebi:141132 (C30H32O20)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)O)O

InChI

InChI=1S/C30H32O20/c31-7-15-20(38)23(41)25(43)29(48-15)46-10-4-13(34)19-14(5-10)47-27(9-1-2-11(32)12(33)3-9)28(22(19)40)50-30-26(44)24(42)21(39)16(49-30)8-45-18(37)6-17(35)36/h1-5,15-16,20-21,23-26,29-34,38-39,41-44H,6-8H2,(H,35,36)

InChIKey

ZLQYEKDHCDLAGO-UHFFFAOYSA-N

Compound name

3-[[6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic 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]+	713.15598	248.1
[M+Na]+	735.13792	249.6
[M+NH4]+	730.18252	249.2
[M+K]+	751.11186	255.1
[M-H]-	711.14142	243.1
[M+Na-2H]-	733.12337	270.5
[M]+	712.14815	247.4
[M]-	712.14925	247.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

713.15598

248.1

[M+Na]+

735.13792

249.6

[M+NH4]+

730.18252

249.2

[M+K]+

751.11186

255.1

[M-H]-

711.14142

243.1

[M+Na-2H]-

733.12337

270.5

[M]+

712.14815

247.4

[M]-

712.14925

247.4

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

Chebi:141132

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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