PubChemLite - (1as,7ar)-spiro[1a,7a-dihydronaphtho[2,3-b]oxirene-7,7'-[?]]-2,2,3-triol (C20H14O6)

Structural Information

Molecular Formula

SMILES

C1=CC2=C3C(=C1)OC4([C@H]5[C@H](O5)C(C6=C4C=CC=C6O)(O)O)OC3=CC=C2

InChI

InChI=1S/C20H14O6/c21-12-7-3-6-11-16(12)19(22,23)17-18(24-17)20(11)25-13-8-1-4-10-5-2-9-14(26-20)15(10)13/h1-9,17-18,21-23H/t17-,18+/m0/s1

InChIKey

FEWVGJOLOPXAHW-ZWKOTPCHSA-N

Compound name

(1aS,7aR)-spiro[1a,7a-dihydronaphtho[2,3-b]oxirene-7,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,2,3-triol

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]+	351.08632	174.4
[M+Na]+	373.06826	186.5
[M-H]-	349.07176	182.2
[M+NH4]+	368.11286	185.3
[M+K]+	389.04220	186.2
[M+H-H2O]+	333.07630	165.8
[M+HCOO]-	395.07724	181.9
[M+CH3COO]-	409.09289	184.7
[M+Na-2H]-	371.05371	185.7
[M]+	350.07849	180.8
[M]-	350.07959	180.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.08632

174.4

[M+Na]+

373.06826

186.5

[M-H]-

349.07176

182.2

[M+NH4]+

368.11286

185.3

[M+K]+

389.04220

186.2

[M+H-H2O]+

333.07630

165.8

[M+HCOO]-

395.07724

181.9

[M+CH3COO]-

409.09289

184.7

[M+Na-2H]-

371.05371

185.7

[M]+

350.07849

180.8

[M]-

350.07959

180.8

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

(1as,7ar)-spiro[1a,7a-dihydronaphtho[2,3-b]oxirene-7,7'-[?]]-2,2,3-triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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