PubChemLite - (e)-3-[4-hydroxy-3-methoxy-5-(6-methoxy-4-sulfooxy-3,4-dihydro-2h-chromen-3-yl)phenyl]prop-2-enoic acid (C20H20O10S)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=C1)OCC(C2OS(=O)(=O)O)C3=C(C(=CC(=C3)/C=C/C(=O)O)OC)O

InChI

InChI=1S/C20H20O10S/c1-27-12-4-5-16-14(9-12)20(30-31(24,25)26)15(10-29-16)13-7-11(3-6-18(21)22)8-17(28-2)19(13)23/h3-9,15,20,23H,10H2,1-2H3,(H,21,22)(H,24,25,26)/b6-3+

InChIKey

XKGLTSPFQHSIDD-ZZXKWVIFSA-N

Compound name

(E)-3-[4-hydroxy-3-methoxy-5-(6-methoxy-4-sulfooxy-3,4-dihydro-2H-chromen-3-yl)phenyl]prop-2-enoic 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]+	453.08501	196.6
[M+Na]+	475.06695	202.1
[M-H]-	451.07045	200.6
[M+NH4]+	470.11155	202.9
[M+K]+	491.04089	201.0
[M+H-H2O]+	435.07499	189.0
[M+HCOO]-	497.07593	205.2
[M+CH3COO]-	511.09158	223.4
[M+Na-2H]-	473.05240	198.6
[M]+	452.07718	203.9
[M]-	452.07828	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.08501

196.6

[M+Na]+

475.06695

202.1

[M-H]-

451.07045

200.6

[M+NH4]+

470.11155

202.9

[M+K]+

491.04089

201.0

[M+H-H2O]+

435.07499

189.0

[M+HCOO]-

497.07593

205.2

[M+CH3COO]-

511.09158

223.4

[M+Na-2H]-

473.05240

198.6

[M]+

452.07718

203.9

[M]-

452.07828

203.9

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

(e)-3-[4-hydroxy-3-methoxy-5-(6-methoxy-4-sulfooxy-3,4-dihydro-2h-chromen-3-yl)phenyl]prop-2-enoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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