PubChemLite - Ent-glycosmisate (C20H20O7)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)O

InChI

InChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/b6-3+/t14-,19+/m1/s1

InChIKey

FHYQIQMSODIFCP-WARYXCEBSA-N

Compound name

(E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]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]+	373.12818	184.7
[M+Na]+	395.11012	192.3
[M-H]-	371.11362	189.8
[M+NH4]+	390.15472	196.6
[M+K]+	411.08406	189.5
[M+H-H2O]+	355.11816	178.2
[M+HCOO]-	417.11910	201.2
[M+CH3COO]-	431.13475	212.2
[M+Na-2H]-	393.09557	184.0
[M]+	372.12035	189.6
[M]-	372.12145	189.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.12818

184.7

[M+Na]+

395.11012

192.3

[M-H]-

371.11362

189.8

[M+NH4]+

390.15472

196.6

[M+K]+

411.08406

189.5

[M+H-H2O]+

355.11816

178.2

[M+HCOO]-

417.11910

201.2

[M+CH3COO]-

431.13475

212.2

[M+Na-2H]-

393.09557

184.0

[M]+

372.12035

189.6

[M]-

372.12145

189.6

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

Ent-glycosmisate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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